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Sample records for entire c-60 molecule

  1. Nanoelectromechanical switch operating by tunneling of an entire C-60 molecule

    DEFF Research Database (Denmark)

    Danilov, Andrey V.; Hedegård, Per; Golubev, Dimitrii S.

    2008-01-01

    We present a solid state single molecule electronic device where switching between two states with different conductance happens predominantly by tunneling of an entire C-60 molecule. This conclusion is based on a novel statistical analysis of similar to 10(5) switching events. The analysis yields...

  2. Electrostatic Propulsion Using C60 Molecules

    Science.gov (United States)

    Leifer, Stephanie D.; Saunders, Winston A.

    1993-01-01

    Report proposes use of C60 as propellant material in electrostatic propulsion system of spacecraft. C60, C70, and similar molecules, have recently been found to have characteristics proving advantageous in electrostatic propulsion. Report discusses these characteristics and proposes experiments to determine feasibility of concept.

  3. Controlled contact to a C-60 molecule

    DEFF Research Database (Denmark)

    Neel, N.; Kröger, J.; Limot, L.

    2007-01-01

    The tip of a low-temperature scanning tunneling microscope is approached towards a C-60 molecule adsorbed at a pentagon-hexagon bond on Cu(100) to form a tip-molecule contact. The conductance rapidly increases to approximate to 0.25 conductance quanta in the transition region from tunneling...... the tip-molecule distance....

  4. Formation and reinforcement of clusters composed of C60 molecules

    Directory of Open Access Journals (Sweden)

    Kurosu Shunji

    2011-01-01

    Full Text Available Abstract We carry out two experiments: (1 the formation of clusters composed of C60 molecules via self-assembly and (2 the reinforcement of the clusters. Firstly, clusters such as fibres and helices composed of C60 molecules are produced via self-assembly in supercritical carbon dioxide. However, C60 molecules are so weakly bonded to each other in the clusters that the clusters are broken by the irradiation of electron beams during scanning electron microscope observation. Secondly, UV photons are irradiated inside a chamber in which air is filled at 1 atm and the above clusters are placed, and it was found that the clusters are reinforced; that is, they are not broken by electron beams any more. C60 molecules located at the surface of the clusters are oxidised, i.e. C60On molecules, where n = 1, 2, 3 and 4, are produced according to time-of-flight mass spectroscopy. It is supposed that oxidised C60 molecules at the surface of the clusters may have an important role for the reinforcement, but the actual mechanism of the reinforcement of the clusters has not yet been clearly understood and therefore is an open question.

  5. Effective intermolecular potential and critical point for C60 molecule

    Science.gov (United States)

    Ramos, J. Eloy

    2017-07-01

    The approximate nonconformal (ANC) theory is applied to the C60 molecule. A new binary potential function is developed for C60, which has three parameters only and is obtained by averaging the site-site carbon interactions on the surface of two C60 molecules. It is shown that the C60 molecule follows, to a good approximation, the corresponding states principle with n-C8H18, n-C4F10 and n-C5F12. The critical point of C60 is estimated in two ways: first by applying the corresponding states principle under the framework of the ANC theory, and then by using previous computer simulations. The critical parameters obtained by applying the corresponding states principle, although very different from those reported in the literature, are consistent with the previous results of the ANC theory. It is shown that the Girifalco potential does not correspond to an average of the site-site carbon-carbon interaction.

  6. Structure and dynamics of C60 molecules on Au(111)

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Heekeun [Penn State University; Schwarze, A [Penn State University; Diehl, R D [Penn State University; Pussi, K [Lappeenranta University of Technology; Colombier, A [Universite de Lorraine; Gaudry, E. [Universite de Lorraine; Ledieu, J [Universite de Lorraine; McGuirk, G M [Universite de Lorraine; Serkovic Loli, L N [Universite de Lorraine; Fournee, V [Universite de Lorraine; Wang, Lin-Lin [Ames Laboratory; Schull, G [Universite de Strasbourg; Berndt, R [Christian-Albrechts-Universitt zu Kiel

    2014-06-01

    Earlier studies of C60 adsorption on Au(111) reported many interesting and complex features. We have performed coordinated low-energy electron diffraction, scanning tunneling microscopy (STM), and density functional theory studies to elucidate some of the details of the monolayer commensurate (2√3 × 2√3)R30° phase. We have identified the adsorption geometries of the two states that image as dim and bright in STM. These consist of a C60 molecule with a hexagon side down in a vacancy (hex-vac) and a C60 molecule with a carbon-carbon 6:6 bond down on a top site (6:6-top), respectively. We have studied the detailed geometries of these states and find that there is little distortion of the C60 molecules, but there is a rearrangement of the substrate near the C60 molecules. The two types of molecules differ in height, by about 0.7 Å, which accounts for most of the difference in their contrast in the STM images. The monolayer displays dynamical behavior, in which the molecules flip from bright to dim, and vice versa. We interpret this flipping as the result of the diffusion of vacancies in the surface layers of the substrate. Our measurements of the dynamics of this flipping from one state to the other indicate that the activation energy is 0.66 ± 0.03 eV for flips that involve nearest-neighbor C60 molecules, and 0.93 ± 0.03 for more distant flips. Based on calculated activation energies for vacancies diffusing in Au, we interpret these to be a result of surface vacancy diffusion and bulk vacancy diffusion. These results are compared to the similar system of Ag(111)-(2√3 × 2√3)R30°-C60. In both systems, the formation of the commensurate C60 monolayer produces a large number of vacancies in the top substrate layer that are highly mobile, effectively melting the interfacial metal layer at temperatures well below their normal melting temperatures.

  7. The nano-science of C60 molecule

    Directory of Open Access Journals (Sweden)

    2002-06-01

    Full Text Available   Over the past few years, nano-science and its associated nano-technology have emerged into prominence in research instiutions across the world. They have brought about new scientific and engineering paradigms, allowing for the manipulation of single atoms and molecules, designing and fabricating new materials, atom-by-atom, and devices that operate on significantly reduced time and length scales. One important area of research in nano-science and nano-technology is carbon-based physics in the form of fullerene physics. The C60 molecule, and other cage-like fullerenes, together with carbon nanotubes provide objects that can be combined to generate three-dimensional functional structures for use in the anticipated nano-technology of future. The unique properties of C60 can also be exploited in designing nano-phase thin films with applications in nanoscopic device technology and processes such as nano-lithography. This requires a deep understanding of the highly complex process of adsorption of this molecule on a variety of substrates. We review the field of nano-scale nucleation and growth of C60 molecules on some of the technologically important substrates. In addition to experimental results, the results of a set of highly accurate computational simulations are also reported.

  8. C60 molecules grown on a Si-supported nanoporous supramolecular network: a DFT study.

    Science.gov (United States)

    Boukari, Khaoula; Duverger, Eric; Stephan, Régis; Hanf, Marie-Christine; Sonnet, Philippe

    2014-07-28

    C60 fullerene assemblies on surfaces have attracted considerable attention because of their remarkable electronic properties. Now because of the competition between the molecules-substrate and the molecule-molecule interactions, an ordered C60 array is rather difficult to obtain on silicon surfaces. Here we present density functional theory simulations on C60 molecules deposited on a TBB (1,3,5-tri(1'-bromophenyl)benzene) monolayer lying on the Si(111)-boron surface (denoted SiB). The C60 molecules are located in the nanopores formed by the TBB network. Adsorption energy calculations show that the SiB surface governs the C60 vertical position, whereas the TBB network imposes the C60 lateral position, and stabilizes the molecule as well. The low charge density between the C60 and the SiB substrate on one hand, and on the other hand between the C60 and the TBB molecules, indicates that no covalent bond is formed between the C60 and its environment. However, according to charge density differences, a drastic charge reorganisation takes place between the Si adatoms and the C60 molecule, but also between the C60 and the surrounding TBB molecules. Finally, calculations show that a C60 array sandwiched between two TBB molecular layers is stable, which opens up the way to the growth of 3D supramolecular networks.

  9. Molecular Dynamics Simulations of a C60 Molecule Adsorbed on Sinusoidal Graphene Nanoflake.

    Science.gov (United States)

    Kwon, Oh Kuen; Kang, Jeong Won; Kim, Ki-Sub; Park, Jungcheol

    2015-07-01

    We have investigated the motion of a C60 molecule absorbed on sinusoidal graphene nanoflake (GNF) via molecular dynamics simulations. Since C60 deposited on sinusoidal GNF is favorable on energetic grounds, the C60 molecule moved toward one of the valleys of sinusoidal GNF without energy barrier. So no sooner the C60 molecule was deposited on the sinusoidal GNF, then the C60 molecule immediately began to move toward the valley of the sinusoidal GNF Since the position of the C60 molecule can be changed by externally applied force fields and has a binding energy of 0.754 eV in the valley of sinusoidal GNF, the sinusoidal C60/GNF can be applied to a switchable nonvolatile memory device. This work provides the probability of alternative 'bucky shuttle' memory based on the sinusoidal C60/GNF hybrid nanostructure.

  10. Hindered rotation of a copper phthalocyanine molecule on C60 : Experiments and molecular mechanics calculations

    NARCIS (Netherlands)

    Fendrich, M.; Wagner, Th.; Stöhr, M.; Möller, R.

    2006-01-01

    If copper phthalocyanine (CuPc) molecules are deposited on a Au(111) surface covered with a monolayer of C60, the molecules are found to adsorb individually onto the close-packed layer of C60. As the adsorption site of the CuPc is not symmetric with respect to the underlying C60 layer, the CuPc

  11. Vibrational relaxation of hot carriers in C60 molecule

    Science.gov (United States)

    Madjet, Mohamed; Chakraborty, Himadri

    2017-04-01

    Electron-phonon coupling in molecular systems is at the heart of several important physical phenomena, including the mobility of carriers in organic electronic devices. Following the optical absorption, the vibrational relaxation of excited (hot) electrons and holes to the fullerene band-edges driven by electron-phonon coupling, known as the hot carrier thermalization process, is of particular fundamental interest. Using the non-adiabatic molecular dynamical methodology (PYXAID + Quantum Espresso) based on density functional approach, we have performed a simulation of vibrionic relaxations of hot carriers in C60. Time-dependent population decays and transfers in the femtosecond scale from various excited states to the states at the band-edge are calculated to study the details of this relaxation process. This work was supported by the U.S. National Science Foundation.

  12. Direct observation of hindered eccentric rotation of an individual molecule : Cu-phthalocyanine on C60

    NARCIS (Netherlands)

    Stöhr, Meike; Wagner, T; Gabriel, M; Weyers, B; Moller, R

    2002-01-01

    Individual Cu-phthalocyanine molecules have been investigated by scanning tunnel microscopy on a closed packed film of C-60 at various temperatures. The molecules are found to bind asymmetrically to one C-60. While they remain in one position at low temperature, they can hop between six equivalent

  13. Spatially mapping the spectral density of a single C60 molecule

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Xinghua; Grobis, M.; Khoo, K.H.; Louie, Steve G.; Crommie, M.F.

    2002-07-01

    We have used scanning tunneling spectroscopy to spatially map the energy-resolved local density of states of individual C60 molecules on the Ag(100) surface. Spectral maps were obtained for molecular states derived from the C60 HOMO, LUMO, and LUMO + 1 orbitals, revealing new details of the spatially inhomogeneous C60 local electronic structure. Spatial inhomogeneities are explained using ab initio pseudopotential density functional calculations. These calculations emphasize the need for explicitly including the C60-Ag interaction and STM tip trajectory to understand the observed C60 local electronic structure.

  14. On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules.

    Science.gov (United States)

    Galano, Annia; Pérez-González, Adriana; del Olmo, Lourdes; Francisco-Marquez, Misaela; León-Carmona, Jorge Rafael

    2014-08-01

    The density functional theory (DFT) was used to investigate the chemical behavior of C60 hosting neutral guest molecules (NGM). The deformed atoms in molecules (DAM) allowed identifying the regions of electron density depletion and accumulation. The studied NGM are CH4, NH3, H2O, and HF. Based on dipole moment and polarizabilities analyses it is predicted that the NGM@C60 should be more soluble in polar solvents than C60. The deformations on the surface electron density of the fullerenes explain this finding, which might be relevant for further applications of these systems. It was found that the intrinsic reactivity of studied NGM@C60 is only moderately higher than that of C60. This trend is supported by the global reactivity indexes and the frontier orbitals analyses. The free radical scavenging activity of the studied systems, via single electron transfer, was found to be strongly dependent on the chemical nature of the reacting free radical. The presence of the studied NGM inside the C60 influences only to some extent the reactivity of C60 toward free radicals. The distortion of the electron density on the C60 cage, caused by the NGM, is directly related to the electron withdrawing capacity of the later.

  15. Poisson-distributed electron-transfer dynamics from single quantum dots to C60 molecules.

    Science.gov (United States)

    Song, Nianhui; Zhu, Haiming; Jin, Shengye; Zhan, Wei; Lian, Tianquan

    2011-01-25

    Functional quantum dot (QD)-based nanostructures are often constructed through the self-assembly of QDs with binding partners (molecules or other nanoparticles), a process that leads to a statistical distribution of the number of binding partners. Using single QD fluorescence spectroscopy, we probe this distribution and its effect on the function (electron-transfer dynamics) in QD-C60 complexes. Ensemble-averaged transient absorption and fluorescence decay as well as single QD fluorescence decay measurements show that the QD exciton emission was quenched by electron transfer from the QD to C60 molecules and the electron-transfer rate increases with the C60-to-QD ratio. The electron-transfer rate of single QD-C60 complexes fluctuates with time and varies among different QDs. The standard deviation increases linearly with the average of electron-transfer rates of single QD-C60 complexes, and the distributions of both quantities obey Poisson statistics. The observed distributions of single QD-C60 complexes and ensemble-averaged fluorescence decay kinetics can be described by a model that assumes a Poisson distribution of the number of adsorbed C60 molecules per QD. Our findings suggest that, in self-assembled QD nanostructures, the statistical distribution of the number of adsorbed partners can dominate the distributions of the averages and standard deviation of their interfacial dynamical properties.

  16. Determination of the equilibrium constant of C60 fullerene binding with drug molecules.

    Science.gov (United States)

    Mosunov, Andrei A; Pashkova, Irina S; Sidorova, Maria; Pronozin, Artem; Lantushenko, Anastasia O; Prylutskyy, Yuriy I; Parkinson, John A; Evstigneev, Maxim P

    2017-03-01

    We report a new analytical method that allows the determination of the magnitude of the equilibrium constant of complexation, Kh, of small molecules to C60 fullerene in aqueous solution. The developed method is based on the up-scaled model of C60 fullerene-ligand complexation and contains the full set of equations needed to fit titration datasets arising from different experimental methods (UV-Vis spectroscopy, 1H NMR spectroscopy, diffusion ordered NMR spectroscopy, DLS). The up-scaled model takes into consideration the specificity of C60 fullerene aggregation in aqueous solution and allows the highly dispersed nature of C60 fullerene cluster distribution to be accounted for. It also takes into consideration the complexity of fullerene-ligand dynamic equilibrium in solution, formed by various types of self- and hetero-complexes. These features make the suggested method superior to standard Langmuir-type analysis, the approach used to date for obtaining quantitative information on ligand binding with different nanoparticles.

  17. Algebraic theory of endohedrally confined diatomic molecules: Application to H2@C60

    Science.gov (United States)

    Fortunato, Lorenzo; Pérez-Bernal, Francisco

    2016-09-01

    A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u (4 )⊕u (3 ) dynamical algebra, combines u (4 ) , the vibron model dynamical algebra, with a u (3 ) dynamical algebra that models a spherically symmetric three-dimensional potential. The first algebra encompasses the internal rotovibration degrees of freedom of the molecule, while the second takes into account the confined molecule center-of-mass degrees of freedom. A resulting subalgebra chain is connected to the underlying physics and the model is applied to the prototypical case of H2 caged in a fullerene molecule. The spectrum of the supramolecular complex H2@C60 is described with a few parameters, and predictions for not yet detected levels are made. Our fits suggest that the quantum numbers of a few lines should be reassigned to obtain better agreement with data.

  18. Thermal conductance and thermoelectric figure of merit of C60-based single-molecule junctions: Electrons, phonons, and photons

    Science.gov (United States)

    Klöckner, J. C.; Siebler, R.; Cuevas, J. C.; Pauly, F.

    2017-06-01

    Motivated by recent experiments, we present here an ab initio study of the impact of the phonon transport on the thermal conductance and thermoelectric figure of merit of C60-based single-molecule junctions. To be precise, we combine density functional theory with nonequilibrium Green's-function techniques to compute these two quantities in junctions with either a C60 monomer or a C60 dimer connected to gold electrodes, taking into account the contributions of both electrons and phonons. Our results show that for C60 monomer junctions phonon transport plays a minor role in the thermal conductance and, in turn, in the figure of merit, which can reach values on the order of 0.1, depending on the contact geometry. In C60 dimer junctions, phonons are transported less efficiently, but they completely dominate the thermal conductance and reduce the figure of merit as compared to monomer junctions. Thus, claims that by stacking C60 molecules one could achieve high thermoelectric performance, which have been made without considering the phonon contribution, are not justified. Moreover, we analyze the relevance of near-field thermal radiation for the figure of merit of these junctions within the framework of fluctuational electrodynamics. We conclude that photon tunneling can be another detrimental factor for the thermoelectric performance, which has been overlooked so far in the field of molecular electronics. Our study illustrates the crucial roles that phonon transport and photon tunneling can play, when critically assessing the performance of molecular junctions as potential nanoscale thermoelectric devices.

  19. New Volleyballenes: Y20C60, La20C60, and Lu20C60

    OpenAIRE

    Wang, Jing; Liu, Ying

    2015-01-01

    New stable Volleyballenes Y20C60, La20C60, and Lu20C60 molecular clusters have been proposed using first-principles density functional theory studies. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M20C60 molecules as a stable general class of fullerene family. All M20C60 (M=Y, La, and Lu) molecules have Th point group symmetries and relatively large HOMO-LUMO gaps.

  20. Evaluation of the Electronic Structure of Single-Molecule Junctions Based on Current-Voltage and Thermopower Measurements: Application to C60Single-Molecule Junction.

    Science.gov (United States)

    Komoto, Yuki; Isshiki, Yuji; Fujii, Shintaro; Nishino, Tomoaki; Kiguchi, Manabu

    2017-02-16

    The electronic structure of molecular junctions has a significant impact on their transport properties. Despite the decisive role of the electronic structure, a complete characterization of the electronic structure remains a challenge. This is because there is no straightforward way of measuring electron spectroscopy for an individual molecule trapped in a nanoscale gap between two metal electrodes. Herein, a comprehensive approach to obtain a detailed description of the electronic structure in single-molecule junctions based on the analysis of current-voltage (I-V) and thermoelectric characteristics is described. It is shown that the electronic structure of the prototypical C 60 single-molecule junction can be resolved by analyzing complementary results of the I-V and thermoelectric measurement. This combined approach confirmed that the C 60 single-molecule junction was highly conductive with molecular electronic conductances of 0.033 and 0.003 G 0 and a molecular Seebeck coefficient of -12 μV K -1 . In addition, we revealed that charge transport was mediated by a LUMO whose energy level was located 0.5≈0.6 eV above the Fermi level of the Au electrode. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Photophysics of C60 Colloids

    Science.gov (United States)

    2012-11-28

    of C60 Colloids 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) Andrew Clements 5d. PROJECT NUMBER 5e. TASK...to C60 Colloids • Desired NLO Response • Overview of Nonlinear Scattering and Absorption • Previous Scholarship/Context • Thesis Question...Computer Modeling • Conclusions 2 UNCLASSIFIED UNCLASSIFIED Description of C60 Colloids C60 Molecules • Cage molecules composed of 60

  2. Superstructures with diverse morphologies and highly ordered fullerene C60 arrays from 1 : 1 and 2 : 1 adamantane-C60 hybrid molecules.

    Science.gov (United States)

    Zhou, Shengju; Wang, Lin; Chen, Mengjun; Liu, Baoyong; Sun, Xiaofeng; Cai, Meirong; Li, Hongguang

    2017-11-02

    Superstructures from fullerene C60-containing compounds, especially those tethered to rigid functional groups with defined shapes, remain largely unexplored. Being the smallest diamondoid, adamantane (Ad) can be viewed as a promising building block for the construction of well-defined superstructures. Here, we report the syntheses of 1 : 1 (4a) and 2 : 1 (4b) Ad-C60 hybrid molecules, which were then used to construct superstructures in binary solvent mixtures via a modified liquid/liquid interfacial precipitation (LLIP) method using CHCl3 as a good solvent. Typically in the combination of DMSO/CHCl3 with a final concentration (cf) of 1.0 mmol L-1, 4a successively forms spheres, plates, nanoflowers and plicated particles with increasing content of DMSO while 4b forms cuboid blocks and microparticles with hierarchically organized surfaces. Changing from DMSO to other poor solvents including acetone, MeOH and EtOAc leads to variations of the morphology of the superstructures for both 4a and 4b. At the nanometer length scale, 4a and 4b adopt different organizations within the superstructures. While 4a tends to self-organize into lamellae with highly ordered C60 layers, the hexagonal phase is dominant in the superstructures formed by 4b. Wettability tests indicate that films formed by the superstructures of 4a and 4b show anti-wetting properties. Besides the solvent effect, the morphology of the superstructures can be also tuned by concentration. For example, when cf is lowered to 0.5 mmol L-1, a new form of superstructure, i.e., fibers, was detected for 4a. Our results also indicate that besides the solvent-induced aggregate transition, gravity-induced sedimentation and subsequent structure ripening can have a significant influence on the final morphology of the superstructures and the aggregate transition pathways.

  3. Effect of substrate thickness on ejection of phenylalanine molecules adsorbed on free-standing graphene bombarded by 10 keV C60

    Science.gov (United States)

    Golunski, M.; Verkhoturov, S. V.; Verkhoturov, D. S.; Schweikert, E. A.; Postawa, Z.

    2017-02-01

    Molecular dynamics computer simulations have been employed to investigate the effect of substrate thickness on the ejection mechanism of phenylalanine molecules deposited on free-standing graphene. The system is bombarded from the graphene side by 10 keV C60 projectiles at normal incidence and the ejected particles are collected both in transmission and reflection directions. It has been found that the ejection mechanism depends on the substrate thickness. At thin substrates mostly organic fragments are ejected by direct collisions between projectile atoms and adsorbed molecules. At thicker substrates interaction between deforming topmost graphene sheet and adsorbed molecules becomes more important. As this process is gentle and directionally correlated, it leads predominantly to ejection of intact molecules. The implications of the results to a novel analytical approach in Secondary Ion Mass Spectrometry based on ultrathin free-standing graphene substrates and a transmission geometry are discussed.

  4. An ab initio study of the field-induced position change of a C-60 molecule adsorbed on a gold tip

    DEFF Research Database (Denmark)

    Stadler, Robert; Kubatkin, Sergey; Bjørnholm, Thomas

    2007-01-01

    be based on such junctions if the mechanism of the process is understood. We present density functional theory based plane wave calculations, where we studied the energetics of the molecule's adsorption under the influence of an external field. Particular emphasis was placed on investigating a possible...... lightning rod effect which might explain the switching between configurations found in experiments. We also analyse our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of the junction on the position of the C60...

  5. New Volleyballenes: Y20C60 and La20C60

    OpenAIRE

    Jing Wang; Ying Liu

    2016-01-01

    Two new stable Volleyballenes, the Y20C60 and La20C60 molecular clusters, are proposed on the basis of first-principles density functional theory. In conjunction with recent findings for the scandium system, these findings establish Volleyballene M 20C60 molecules as a general class of stable molecules within the fullerene family. Both Y20C60 and La20C60 molecules have T h point group symmetries and relatively large HOMO-LUMO gaps.

  6. What is C60. C60 no shotai wa

    Energy Technology Data Exchange (ETDEWEB)

    Osawa, E. (Toyohashi University of Technology, Aichi (Japan))

    1993-03-25

    This paper elucidates what C60 really is. C60(1) is a carbon cluster of a special structure with Cs bonded solidly, and is a molecule chemically. Sixty Sp[sup 2] mixed carbon atoms are distributed evenly on a sphere with a radius of 7[angstrom]. Molecules in a crystal are of nearly perfect sphere, with small inter-molecular contact and weak binding force, and spinning at more than one billion rotations per second. C60 is a carbon's fourth allotrope. Three types of modification have been known to date, including the rugby ball shaped fullerene. Fullerene has been studied actively resulting in successive new reports. It is manufactured basically using the Kraetchmer's resistive heating method at a yield of approximately 10%. A plasma discharge process and an improved laser irradiation process can raise the yield to as high as 20% or more. Industrial application of C60 is within reach. Developmental researches are being moved forward by private corporations in Japan. Its application may cover wide areas, including electric conductors, semiconductors and the like. Elucidation of its production mechanisms has been waited for, together with solving a problem of reducing C60 reagent price. 45 refs., 3 figs.

  7. Interstellar C60+

    OpenAIRE

    Berne, Olivier; Mulas, Giacomo; Joblin, Christine

    2012-01-01

    Buckminsterfullerene (C60) was recently detected through its infrared emission bands in the interstellar medium (ISM), including in the proximity of massive stars, where physical conditions could favor the formation of the cationic form, C60+. In addition, C60+ was proposed as the carrier of two diffuse interstellar bands in the near-IR, although a firm identification still awaits for gas-phase spectroscopic data. We examined in details the Spitzer IRS spectra of the NGC 7023 reflection nebul...

  8. Porous polymer monoliths functionalized through copolymerization of a C60 fullerene-containing methacrylate monomer for highly efficient separations of small molecules

    KAUST Repository

    Chambers, Stuart D.

    2011-12-15

    Monolithic poly(glycidyl methacrylate-co-ethylene dimethacrylate) and poly(butyl methacrylate-co-ethylene dimethacrylate) capillary columns, which incorporate the new monomer [6,6]-phenyl-C 61-butyric acid 2-hydroxyethyl methacrylate ester, have been prepared and their chromatographic performance have been tested for the separation of small molecules in the reversed phase. While addition of the C60-fullerene monomer to the glycidyl methacrylate-based monolith enhanced column efficiency 18-fold, to 85 000 plates/m at a linear velocity of 0.46 mm/s and a retention factor of 2.6, when compared to the parent monolith, the use of butyl methacrylate together with the carbon nanostructured monomer afforded monolithic columns with an efficiency for benzene exceeding 110 000 plates/m at a linear velocity of 0.32 mm/s and a retention factor of 4.2. This high efficiency is unprecedented for separations using porous polymer monoliths operating in an isocratic mode. Optimization of the chromatographic parameters affords near baseline separation of 6 alkylbenzenes in 3 min with an efficiency of 64 000 plates/m. The presence of 1 wt % or more of water in the polymerization mixture has a large effect on both the formation and reproducibility of the monoliths. Other factors such as nitrogen exposure, polymerization conditions, capillary filling method, and sonication parameters were all found to be important in producing highly efficient and reproducible monoliths. © 2011 American Chemical Society.

  9. Dynamics of CO in solid C60

    NARCIS (Netherlands)

    Holleman, I.

    1998-01-01

    In this thesis experiments are presented in which solid C60 is used as a matrix for CO molecules. The CO molecules occupy the octahedral sites of the C60 lattice, and the rattling of CO in these cages is studied using a variety of experimental techniques. In chapter 2, it is shown that CO can be

  10. Raman Laser Polymerization of C60 Nanowhiskers

    Directory of Open Access Journals (Sweden)

    Ryoei Kato

    2012-01-01

    Full Text Available Photopolymerization of C60 nanowhiskers (C60NWs was investigated by using a Raman spectrometer in air at room temperature, since the polymerized C60NWs are expected to exhibit a high mechanical strength and a thermal stability. Short C60NWs with a mean length of 4.4 μm were synthesized by LLIP method (liquid-liquid interfacial precipitation method. The Ag(2 peak of C60NWs shifted to the lower wavenumbers with increasing the laser beam energy dose, and an energy dose more than about 1520 J/mm2 was found necessary to obtain the photopolymerized C60NWs. However, excessive energy doses at high-power densities increased the sample temperature and lead to the thermal decomposition of polymerized C60 molecules.

  11. Structural model and trans-interaction of the entire ectodomain of the olfactory cell adhesion molecule.

    Science.gov (United States)

    Kulahin, Nikolaj; Kristensen, Ole; Rasmussen, Kim K; Olsen, Lars; Rydberg, Patrik; Vestergaard, Bente; Kastrup, Jette S; Berezin, Vladimir; Bock, Elisabeth; Walmod, Peter S; Gajhede, Michael

    2011-02-09

    The ectodomain of olfactory cell adhesion molecule (OCAM/NCAM2/RNCAM) consists of five immunoglobulin (Ig) domains (IgI-V), followed by two fibronectin-type 3 (Fn3) domains (Fn3I-II). A complete structural model of the entire ectodomain of human OCAM has been assembled from crystal structures of six recombinant proteins corresponding to different regions of the ectodomain. The model is the longest experimentally based composite structural model of an entire IgCAM ectodomain. It displays an essentially linear arrangement of IgI-V, followed by bends between IgV and Fn3I and between Fn3I and Fn3II. Proteins containing IgI-IgII domains formed stable homodimers in solution and in crystals. Dimerization could be disrupted in vitro by mutations in the dimer interface region. In conjunction with the bent ectodomain conformation, which can position IgI-V parallel with the cell surface, the IgI-IgII dimerization enables OCAM-mediated trans-interactions with an intercellular distance of about 20 nm, which is consistent with that observed in synapses. Copyright © 2011 Elsevier Ltd. All rights reserved.

  12. Theoretical investigations on C60 -ionic liquid interactions and their impacts on C60 dispersion behavior.

    Science.gov (United States)

    Wang, Zhuang; Tang, Lili; Peijnenburg, Willie J G M

    2014-08-01

    Increased use and production of carbon nanomaterials (e.g., fullerene C60 ) and ionic liquids (ILs) may result in their concomitant releases into the environment. Inevitably there will be interactions between carbon nanoparticles (CNPs) and ILs. However, experimental data on the interaction of CNPs with ILs are not readily available, and the mechanism behind the interactions is still elusive. To contribute to an understanding of the molecular interactions established between CNPs and ILs, theoretical investigations at multiple levels were performed to determine the interactions of C60 with 6 different imidazolium-based ILs. The results indicate that C60 mainly interacts with the IL molecules through the van der Waals, π-cation, and hydrophobic interactions. Mulliken population analysis suggests that charge transfer occurs from the IL to C60 during the C60 -IL interaction. The self-diffusion coefficient (D) of C60 in [C60  + IL] systems reaches the maximum in the case of moderate C60 -IL interaction (interaction energy, EINT ), implying that in this case a good dispersion of an agglomerate species of C60 is obtained. The D value of C60 in [C60  + IL +water] systems increases with an increase of the EINT , implying that the presence of ILs can play an important role in the aqueous dispersion of the C60 agglomerate. © 2014 SETAC.

  13. An ab initio study of the field-induced position change of a C60 molecule adsorbed on a gold tip

    DEFF Research Database (Denmark)

    Stadler, Robert; Kubatkin, S.; Bjørnholm, Thomas

    2007-01-01

    be based on such junctions if the mechanism of the process is understood. We present density functional theory based plane wave calculations, where we studied the energetics of the molecule’s adsorption under the influence of an external field. Particular emphasis was placed on investigating a possible...... lightning rod effect which might explain the switching between configurations found in experiments. We also analyse our results for the adsorption energetics in terms of an electrostatic expression for the total energy, where the dependence of the polarizability of the junction on the position of the C60...

  14. Superball C60 and its superconductivity properties. Superball C60 to sono chodendo tokusei

    Energy Technology Data Exchange (ETDEWEB)

    Tsai, J. (NEC Fundamental Research Laboratories, Tokyo (Japan))

    1992-12-01

    It was recently discovered that cage-shaped Fullerene C60 becomes superconductor by doping with alkali metals. Equivalent materials are K3, C60, Rb3C60, Cs2RbC60, etc., and the last one has the highest Tc of 33K. C60 molecules make face-centered cubic lattice crystals. However, it is surprising that such materials with high symmetry have relatively high Tc. These materials are found to have the unique correlation between crystal structure and superconducting properties, and Tc increases lineally with increasing lattice constants. In relation to this fact, the relation between Tc and state density D(0) on Fermi surface is discussed. Coherence length of C60 doped with alkali metals, superconductive energy gap, and isotope effects are also discussed. Furthermore, the relation between Tc and mass of [sup 12]C which is partly replaced with [sup 13]C suggests that phonon strongly affects superconductivity of C60. 34 refs., 3 figs.

  15. Spintronics using C60 fullerenes: Interface and devices

    NARCIS (Netherlands)

    Tran, T. Lan Ahn

    2013-01-01

    The research described in this thesis focuses on spin polarized transport through thin films of C60 fullerene molecules in vertical spin valves, spin polarized hybridization effects at C60/bcc-Fe(001) interfaces, and the ordering of C60 molecules on epitaxial bcc-Fe(001) thin films. The spin

  16. Electronic structure, conductivity and superconductivity of metal doped C60

    Energy Technology Data Exchange (ETDEWEB)

    Haddon, R.C. [AT& T Bell Laboratories, Murray Hill, NJ (United States)

    1993-12-31

    The curvature and topology required for fullerene formation strongly enhances the electronegativity of the carbon clusters and as a result C60 readily accepts electrons. Solid C60 undergoes doping with a variety of metals to produce intercalation compounds which are conductors. In the case of the alkali metals the predominant phases present are: C60, A3C60, and A6C60. The A3C60 compounds are formed from C60 by occupancy of the interstitial sites of the fcc lattice. These phases constitute the first 3-dimensional organic conductors and for A=K, Rb the A3C60 compounds are superconductors with transition temperatures of Tc=19 and 28K, respectively. There is evidence to suggest that the superconductivity in these systems is driven by the intramolecular vibrations of the reduced C60 molecule. Recent experiments on a variety of metal doped C60 thin films will be presented.

  17. Hybridization-induced oscillatory magnetic polarization of C60 orbitals at the C60/Fe (001)interface

    NARCIS (Netherlands)

    Tran, T. Lan Ahn; Wong, P.K.J.; de Jong, Machiel Pieter; van der Wiel, Wilfred Gerard; Zhan, Y.Q.; Fahlman, M.

    2011-01-01

    We have studied the electronic and magnetic properties of the interface between C60 molecules and a Fe001 surface. X-ray absorption spectroscopy and x-ray magnetic circular dichroism studies of C60 monolayers on Fe001 surfaces show that hybridization between the frontier orbitals of C60 and

  18. Fullerene (C60) films for solid lubrication

    Energy Technology Data Exchange (ETDEWEB)

    Bhushan, B.; Gupta, B.K.; Van Cleef, G.W.; Capp, C.E.; Coe, J.V. (Ohio State Univ., Columbus (United States))

    1993-10-01

    The advent of techniques for producing gram quantities of a new form of stable, pure, solid carbon, designated as fullerene, opens a profusion of possibilities to be explored in many disciplines including tribology. Fullerenes take the form of hollow geodesic domes, which are formed from a network of pentagons and hexagons with covalently bonded carbon atoms. The C60 molecule has the highest possible symmetry (icosahedral) and assumes the shape of a soccer ball. At room temperature, fullerene molecules pack in an fcc lattice bonded with weak van der Waals attractions. Fullerenes can be dissolved in solvents such as toluene and benzene and are easily sublimed. The low surface energy, high chemical stability, spherical shape, weak intermolecular bonding, and high load bearing capacity of C60 molecules offer potential for various mechanical and tribological applications. This paper describes the crystal structure and properties of fullerenes and proposes a mechanism for self-lubricating action. Sublimed films of C60 have been produced and friction and wear performance of these films in various operating environments are the subject of this paper. The results of this study indicate that C60, owing to its unique crystal structure and bonding, may be a promising solid lubricant. 31 refs.

  19. Structural model and trans-interaction of the entire ectodomain of the olfactory cell adhesion molecule

    DEFF Research Database (Denmark)

    Kulahin, Nikolaj; Kristensen, Ole; Rasmussen, Kim K

    2011-01-01

    II. Proteins containing IgI-IgII domains formed stable homodimers in solution and in crystals. Dimerization could be disrupted in vitro by mutations in the dimer interface region. In conjunction with the bent ectodomain conformation, which can position IgI-V parallel with the cell surface, the Ig...... of six recombinant proteins corresponding to different regions of the ectodomain. The model is the longest experimentally based composite structural model of an entire IgCAM ectodomain. It displays an essentially linear arrangement of IgI-V, followed by bends between IgV and Fn3I and between Fn3I and Fn3......I-IgII dimerization enables OCAM-mediated trans-interactions with an intercellular distance of about 20 nm, which is consistent with that observed in synapses....

  20. Fragmentation of the C60 molecule in collision with light ions studied by a multi-correlation technique. Cross-sections, electron spectroscopy; Fragmentation de la molecule C60 par impact d'ions legers etudiee en multicorrelation. Sections efficaces, spectroscopie d'electrons

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A

    2004-04-01

    A quantitative study of the C60 fullerenes fragmentation in collision with light ions (H{sub n}{sup +} with n=1,2,3, He{sup q+} with q=1,2) in the velocity range 0,1 - 2,3 u.a.) is presented. The multi-correlation technique, developed between fragment ions and electrons with well defined energy, has enlightened some of the dependences and properties of fragmentation mechanisms (cross sections, electron spectroscopy, size distributions, kinetic energy of fragment ions, Campi's scatter plot, activation energies). The deposited energy hence appeared as an important parameter. Cross sections have been measured, for the first time, for all the collisional processes. Ionisation and capture only depends on the collision velocity. On the other hand, scaling laws with the deposited energy have been observed for the cross sections of multifragmentation, which depends on the collision energy and the nature of the projectile. The deposited energy has also been found as an essential parameter to understand the evolution of the charged fragment size distributions. The electron spectroscopy, achieved at an emission angle of 35 degrees, showed spectra peaked at important energies (from 5 to 20 eV). The spectra shape depends on the collision velocity. A first theoretical analysis points out the link between the observed energy distribution and the presence of a centrifugal potential barrier. Finally, correlation experiments between produced ions and electron energy reveal that electron energy increases with internal energy. (author)

  1. Nanocomposite Materials of Alternately Stacked C60 Monolayer and Graphene

    Directory of Open Access Journals (Sweden)

    Makoto Ishikawa

    2010-01-01

    Full Text Available We synthesized the novel nanocomposite consisting alternately of a stacked single graphene sheet and a C60 monolayer by using the graphite intercalation technique in which alkylamine molecules help intercalate large C60 molecules into the graphite. Moreover, it is found that the intercalated C60 molecules can rotate in between single graphene sheets by using C13 NMR measurements. This preparation method provides a general way for intercalating huge fullerene molecules into graphite, which will lead to promising materials with novel mechanical, physical, and electrical properties.

  2. Single Photon Thermal Ionization of C60

    Science.gov (United States)

    Hansen, Klavs; Richter, Robert; Alagia, Michele; Stranges, Stefano; Schio, Luca; Salén, Peter; Yatsyna, Vasyl; Feifel, Raimund; Zhaunerchyk, Vitali

    2017-03-01

    We report on experiments which show that C60 can ionize in an indirect, quasithermal boiloff process after absorption of a single photon. The process involves a large number of incoherently excited valence electrons and yields electron spectra with a Boltzmann distribution with temperatures exceeding 104 K . It is expected to be present for other molecules and clusters with a comparatively large number of valence electrons. The astrophysical consequences are briefly discussed.

  3. Equation of state for fullerite C60

    Science.gov (United States)

    Rekhviashvili, S. Sh.

    2017-04-01

    A new equation of state for fullerite C60 is derived in the framework of the quantum-statistical method. This equation includes two Grüneisen parameters responsible for vibration-rotational and intramolecular contributions of fullerene molecules, which are represented in the form of isotropic quantum oscillators. The intramolecular vibrations of carbon atoms are described by the Debye heat capacity theory, and the cold contribution to the free energy is calculated using the Lennard-Jones pair potential for fullerene molecules. The theory is in a very good agreement with the experiment.

  4. C60 1,1,2,2-tetrachloroethylene tetrasolvate

    Directory of Open Access Journals (Sweden)

    C. Arunkumar

    2008-01-01

    Full Text Available In the title complex, C60·4C2Cl4, the C60 molecule is located on an inversion centre and there are two tetrachloroethylene (TCE molecules in the asymmetric unit. Both TCE molecules show positional disorder, with occupancy ratios of 0.75:0.25 and 0.56:0.44. Four fullerene C atoms form short contacts [3.208 (17 and 3.223 (17 Å] with the centres of the TCE double bonds, indicating that C60–solvent interactions are largely π–π in nature.

  5. C-60(+) Secondary Ion Microscopy Using a Delay Line Detector

    NARCIS (Netherlands)

    Klerk, Leendert A.; Lockyer, Nicholas P.; Kharchenko, Andriy; MacAleese, Luke; Dankers, Patricia Y. W.; Vickerman, John C.; Heeren, Ron M. A.

    2010-01-01

    Buckminsterfullerene (C-60) as a primary ion for secondary ion mass spectrometry (SIMS) has shown many benefits over classical SIMS sources in the analysis of large organic molecules including many of biological significance. One constraint has been the limited focusing capabilities of the C-60(+)

  6. Explaining the symmetry breaking observed in the endofullerenes H2@C60, HF@C60, and H2O@C60.

    Science.gov (United States)

    Felker, Peter M; Vlček, Vojtěch; Hietanen, Isaac; FitzGerald, Stephen; Neuhauser, Daniel; Bačić, Zlatko

    2017-11-29

    Symmetry breaking has been recently observed in the endofullerenes M@C 60 (M = H 2 , HF, H 2 O), manifesting in the splittings of the three-fold degenerate ground states of the endohedral ortho-H 2 , ortho-H 2 O and the j = 1 level of HF. The nature of the interaction causing the symmetry breaking is established in this study. A fragment of the solid C 60 is considered, comprised of the central C 60 molecule surrounded by twelve nearest-neighbor (NN) C 60 molecules. The fullerenes have either P (major) or H (minor) orientational orderings, and are assumed to be rigid with I h symmetry. Only the central C 60 is occupied by the guest molecule M, while the NN fullerenes are all empty. The key proposition of the study is that the electrostatic interactions between the charge densities on the NN C 60 molecules and that on M inside the central C 60 give rise to the symmetry breaking responsible for the measured level splittings. Using this model, the M@C 60 level splittings of interest are calculated variationally and using perturbation theory, for both the P and H orientations. Those obtained for the dominant P orientation are in excellent agreement with the experimental results, with respect to the splitting magnitudes and patterns, for all three M@C 60 systems considered, pointing strongly to the quadrupolar M-NN interactions as the main cause of the symmetry breaking. The level splittings calculated for the H orientation are about 30 times smaller than the ones in the P orientation.

  7. Positronium formation from C60

    Science.gov (United States)

    Hervieux, Paul-Antoine; Chakraborty, Anzumaan; Chakraborty, Himadri

    2017-04-01

    Due to the dominant electron capture by positrons from the molecular shell and the spatial dephasing across the shell-width, a powerful diffraction effect universally underlies the positronium (Ps) formation from C60. This results into trains of resonances in the Ps formation cross section as a function of the positron beam energy, producing structures in recoil momenta in analogy with classical single-slit diffraction fringes in the configuration space. C60 is modeled by a jellium-based local-density approximation (LDA) method and the Ps formation is treated by the continuum distorted-wave final-state (CDW-FS) approximation. The work may motivate application of the Ps formation spectroscopy to gas-phase nanoparticles and also the access target-level- as well as Ps-level-differential measurements. This work was supported by the U.S. National Science Foundation.

  8. Laser-assisted deposition of thin C60 films

    DEFF Research Database (Denmark)

    Schou, Jørgen; Canulescu, Stela; Fæster, Søren

    . However, organic materials are usually not well suited for direct laser irradiation, since the organic molecules may suffer from fragmentation by the laser light. We have, therefore, explored the possible fragmentation of organic molecules by attempting to produce thin films of C60 which is a strongly...... bound carbon molecule with a well-defined mass (M = 720 amu) and therefore a good, organic test molecule. C60 fullerene thin films of average thickness of more than 100 nm was produced in vacuum by matrix-assisted pulsed laser evaporation (MAPLE). A 355 nm Nd:YAG laser was directed onto a frozen target...

  9. Excitons in solid C60

    Energy Technology Data Exchange (ETDEWEB)

    Shirley, Eric L.; Benedict, Lorin X.; Louie, Steven G.

    1995-10-01

    Exciton levels in undoped, solid C60 are calculated using a model Hamiltonian. We find excitation energies of 1.58 and 1.30 eV for the lowest singlet and triplet exciton, respectively, in comparison with the measured energies of 1.83 and 1.55 eV. Singlet and triplet states have similar energy diagrams, wherein exciton states having T{sub 2g}, T{sub 1g},G{sub g}, and H{sub g} symmetries are separated by up to several tenths of an electron volt. As a function of crystal momentum, exciton energies exhibit dispersion from 20 to 40 meV. Theoretical pressure derivatives of exciton energies are presented.

  10. C60 as an Atom Trap to Capture Co Adatoms

    DEFF Research Database (Denmark)

    Yang, Peng; Li, Dongzhe; Repain, Vincent

    2015-01-01

    C60 molecules were used to trap Co adatoms and clusters on a Au(111) surface using atomic/molecular manipulation with a scanning tunneling microscope. Two manipulation pathways (successive integration of single Co atoms in one molecule or direct integration of a Co cluster) were found...... to efficiently allow the formation of complexes mixing a C60 molecule with Co atoms. Scanning tunneling spectroscopy reveals the robustness of the pi states of C60 that are preserved after Co trapping. Scanning tunneling microscopy images and density functional theory calculations reveal that dissociated Co...... clusters of up to nine atoms can be formed at the molecule-substrate interface. These results open new perspectives in the interactions between metal adatoms and molecules, for applications in metal-organic devices...

  11. Molecular Arrangement and Charge Transfer in C60/Graphene Heterostructures.

    Science.gov (United States)

    Ojeda-Aristizabal, Claudia; Santos, Elton J G; Onishi, Seita; Yan, Aiming; Rasool, Haider I; Kahn, Salman; Lv, Yinchuan; Latzke, Drew W; Velasco, Jairo; Crommie, Michael F; Sorensen, Matthew; Gotlieb, Kenneth; Lin, Chiu-Yun; Watanabe, Kenji; Taniguchi, Takashi; Lanzara, Alessandra; Zettl, Alex

    2017-05-23

    Charge transfer at the interface between dissimilar materials is at the heart of electronics and photovoltaics. Here we study the molecular orientation, electronic structure, and local charge transfer at the interface region of C60 deposited on graphene, with and without supporting substrates such as hexagonal boron nitride. We employ ab initio density functional theory with van der Waals interactions and experimentally characterize interface devices using high-resolution transmission electron microscopy and electronic transport. Charge transfer between C60 and the graphene is found to be sensitive to the nature of the underlying supporting substrate and to the crystallinity and local orientation of the C60. Even at room temperature, C60 molecules interfaced to graphene are orientationally locked into position. High electron and hole mobilities are preserved in graphene with crystalline C60 overlayers, which has ramifications for organic high-mobility field-effect devices.

  12. Electrical resistivity and stoichiometry of KxC60, RbxC60, and CsxC60 films

    NARCIS (Netherlands)

    Haddon, R.C.; Perel, A.S.; Morris, R.C.; Chang, S.-H.; Fiory, A.T.; Hebard, A.F.; Palstra, T.T.M.; Kochanski, G.P.

    1994-01-01

    Electrical resistance measurements as a function of stoichiometry have been carried out on KxC60, RbxC60 and CsxC60 thin films for 0C60, ρmin=4×10-3 Ω cm (60°C), Rb3C60, ρmin=4×10-3 Ω cm, and Cs1C60, ρmin = 7×10-2 Ω cm. All of the annealed

  13. Formation of buckminsterfullerene (C60) in interstellar space

    Science.gov (United States)

    Berné, Olivier; Tielens, A. G. G. M.

    2012-01-01

    Buckminsterfullerene (C60) was recently confirmed as the largest molecule identified in space. However, it remains unclear how and where this molecule is formed. It is generally believed that C60 is formed from the buildup of small carbonaceous compounds in the hot and dense envelopes of evolved stars. Analyzing infrared observations, obtained by Spitzer and Herschel, we found that C60 is efficiently formed in the tenuous and cold environment of an interstellar cloud illuminated by strong ultraviolet (UV) radiation fields. This implies that another formation pathway, efficient at low densities, must exist. Based on recent laboratory and theoretical studies, we argue that polycyclic aromatic hydrocarbons are converted into graphene, and subsequently C60, under UV irradiation from massive stars. This shows that alternative—top-down—routes are key to understanding the organic inventory in space. PMID:22198841

  14. IR-REMPI spectroscopy for thermometry of C-60

    NARCIS (Netherlands)

    van Heijnsbergen, D.; von Helden, G.; Sartakov, B.; Meijer, G.

    2000-01-01

    Gas-phase C-60 molecules are excited with a 30 ps 266 nm Nd:YAG laser, followed by a train of high-power infrared (IR) sub-picosecond pulses from a free electron laser (FEL), which resonantly heats the molecules up to internal energies at which they efficiently undergo delayed ionization. By tuning

  15. Evidence for endohedral muonium in K(x) C60 and consequences for electronic structure

    Science.gov (United States)

    Kiefl, R. F.; Duty, T. L.; Schneider, J. W.; Macfarlane, A.; Chow, K.; Elzey, J. W.; Mendels, P.; Morris, G. D.; Brewer, J. H.; Ansaldo, E. J.

    1992-01-01

    Positive muons injected into solid C60, K4C60, and K6C60 form vacuumlike muonium with a (6-12) percent probability. Observation of coherent spin precession of muonium establishes that all three materials are nonmagnetic and nonconducting at low temperatures. From the temperature dependence of the signals we estimate the electronic band gaps in K4C60 and K6C60 to be considerably smaller than in C60. The similarity of the muonium centers supports a model in which a muonium atom is caged inside the C60 molecule in pure C60 or the C60 exp -x molecular ion in K(x)C60.

  16. Biological applications of hydrophilic C60 derivatives (hC60s)- a structural perspective.

    Science.gov (United States)

    Zhu, Xiaolei; Sollogoub, Matthieu; Zhang, Yongmin

    2016-06-10

    Reactive oxygen species (ROS) generation and radical scavenging are dual properties of hydrophilic C60 derivatives (hC60s). hC60s eliminate radicals in dark, while they produce reactive oxygen species (ROS) in the presence of irradiation and oxygen. Compared to the pristine C60 suspension, the aqueous solution of hC60s is easier to handle in vivo. hC60s are diverse and could be placed into two general categories: covalently modified C60 derivatives and pristine C60 solubilized non-covalently by macromolecules. In order to present in detail, the above categories are broken down into 8 parts: C60(OH)n, C60 with carboxylic acid, C60 with quaternary ammonium salts, C60 with peptide, C60 containing sugar, C60 modified covalently or non-covalently solubilized by cyclodextrins (CDs), pristine C60 delivered by liposomes, functionalized C60-polymer and pristine C60 solubilized by polymer. Each hC60 shows the propensity to be ROS producer or radical scavenger. This preference is dependent on hC60s structures. For example, major application of C60(OH)n is radical scavenger, while pristine C60/γ-CD complex usually serves as ROS producer. In addition, the electron acceptability and innate hydrophobic surface confer hC60s with O2 uptake inhibition, HIV inhibition and membrane permeability. In this review, we summarize the preparation methods and biological applications of hC60s according to the structures. Copyright © 2016 Elsevier Masson SAS. All rights reserved.

  17. Is fullerene C60 large enough to host a multiply bonded dimetal?

    NARCIS (Netherlands)

    Infante, Ivan; Gagliardi, Laura; Scuseria, Gustavo E.

    2008-01-01

    Some dimetal fullerenes M2@C60 (M = Cr, Mo, W) have been studied with computational quantum chemistry methods. The transition metal diatomic molecules Cr2, Mo2, W2 form exohedral complexes with C60, while U2 forms a highly symmetric endohedral compound and it is placed in the center of the C60

  18. Structural transformation of biochar black carbon by C60 superstructure: Environmental implications

    Science.gov (United States)

    Aqueous fullerene C60 nanoparticles (nC60) are frequently considered within the environmental engineering community as the aggregate of 60-carbon molecules. This study employed transmission electron microscopy (TEM) and x-ray diffraction (XRD) to demonstrate that nC60 formed via prolonged stirring ...

  19. Assessment Of C60 As A Propellant Material For Ion Thrusters

    Science.gov (United States)

    Rapp, Don; Leifer, Stephanie D.

    1995-01-01

    Report presents analyses and data to support proposed use of C60 (buckminsterfullerene) as alternative to Xe, current propellent material of choice for use in ion thrusters. Concept of using C60 for this purpose described in "Electrostatic Propulsion Using C60 Molecules" (NPO-18526).

  20. [Antiamyloid properties of fullerene C60 derivatives].

    Science.gov (United States)

    Bobylev, A G; Shpagina, M D; Bobyleva, L G; Okuneva, A D; Piotrovskiĭ, L B; Podlubnaia, Z A

    2012-01-01

    A comparative estimation of the ability of complexes of fullerene C60 with polyvinylpyrrolidone and fullerene C60 derivatives (the sodium salt of the polycarboxylic derivative of fullerene C60, sodium fullerenolate), has been carried out. The fullerenes destroyed amyloid fibrils of the Abeta(1-42) peptide of the brain and the muscle X-protein. A study of the effect of fullerenes on muscle actin showed that complexes of fullerene C60 with polyvinylpyrrolidone and sodium fullerenolate did not prevent the filament formation of actin, nor did they destroy its filaments in vitro. Conversely, sodium salt of the polycarboxylic derivative of fullerene C60 destroyed actin filaments and prevented their formation. It was concluded that sodium fullerenolate and complexes of fullerene C60 with polyvinylpyrrolidone are the most effective antiamyloid compounds among the fullerenes examined.

  1. CORRELATION-EFFECTS IN SOLID C-60

    NARCIS (Netherlands)

    LOF, RW; VANVEENENDAAL, MA; KOOPMANS, B; HEESSELS, A; JONKMAN, HT; SAWATZKY, GA

    1992-01-01

    The bandgap of solid C60 is found to be 2.3 +/- 0.1 eV. The on-site molecular C60 Coulomb interaction (U) as determined from the KVV C60 Auger spectrum is found to be 1.6 +/- .2 eV. This value of U is shown to be consistent with Frenkel type molecular excitons in the 1.5 - 2 eV range. These results

  2. Correlation Effects in Solid C60

    NARCIS (Netherlands)

    Lof, R.W.; Veenendaal, M.A. van; Heessels, A.; Jonkman, H.T.; Sawatzky, G.A.; Koopmans, H.

    1992-01-01

    The bandgap of solid C60 is found to be 2.3 ± 0.1 eV. The on-site molecular C60 Coulomb interaction (U) as determined from the KVV C60 Auger spectrum is found to be 1.6 ± .2 eV. This value of U is shown to be consistent with Frenkel type molecular excitons in the 1.5 - 2 eV range. These results lead

  3. Structural and Electrical Investigation of C60-Graphene Vertical Heterostructures.

    Science.gov (United States)

    Kim, Kwanpyo; Lee, Tae Hoon; Santos, Elton J G; Jo, Pil Sung; Salleo, Alberto; Nishi, Yoshio; Bao, Zhenan

    2015-06-23

    Graphene, with its unique electronic and structural qualities, has become an important playground for studying adsorption and assembly of various materials including organic molecules. Moreover, organic/graphene vertical structures assembled by van der Waals interaction have potential for multifunctional device applications. Here, we investigate structural and electrical properties of vertical heterostructures composed of C60 thin film on graphene. The assembled film structure of C60 on graphene is investigated using transmission electron microscopy, which reveals a uniform morphology of C60 film on graphene with a grain size as large as 500 nm. The strong epitaxial relations between C60 crystal and graphene lattice directions are found, and van der Waals ab initio calculations support the observed phenomena. Moreover, using C60-graphene heterostructures, we fabricate vertical graphene transistors incorporating n-type organic semiconducting materials with an on/off ratio above 3 × 10(3). Our work demonstrates that graphene can serve as an excellent substrate for assembly of molecules, and attained organic/graphene heterostructures have great potential for electronics applications.

  4. C60 Filling Rate in Carbon Peapods: A Nonresonant Raman Spectra Analysis

    Directory of Open Access Journals (Sweden)

    Fatima Fergani

    2017-01-01

    Full Text Available We calculated the nonresonant Raman spectra of C60 peapods to determine the concentration of C60 fullerenes inside single-walled carbon nanotubes. We focus on peapods with large diameters for which C60 molecules can adopt a double helix configuration or a two-molecule layer configuration. Our calculations are performed within the framework of the bond-polarizability model combined with the spectral moment’s method. The changes in the Raman spectra as a function of C60 filling rate and the configuration of C60 molecules inside the nanotubes are identified and discussed. Our calculations support the experimental method proposed by Kuzmany to evaluate the concentration of C60 molecules inside nanotubes.

  5. Transport properties of the H2O@C60-dimer-based junction.

    Science.gov (United States)

    Zhu, Chengbo; Wang, Xiaolin

    2015-09-23

    Theoretical predictions play an important role in finding potential applications in molecular electronics. Fullerenes have a number of potential applications, and the charge flow from a single C60 molecule to another becomes more versatile and more interesting after doping. Here, we report the conductance of two H2O@C60 molecules in series order and how the number of encapsulated water molecules influences the transport properties of the junction. Encapsulating an H2O molecule into one of the C60 cages increases the conductance of the dimer. Negative differential resistance is found in the dimer systems, and its peak-to-valley current ratio depends on the number of encapsulated H2O molecules. The conductance of the C60 dimer and the H2O@C60 dimer is two orders of magnitude smaller than that of the C60 monomer. Furthermore, we demonstrate that the conductance of the molecular junctions based on the H2O@C60 dimer can be tuned by moving the encapsulated H2O molecules. The conductance is H2O-position dependent. Our findings indicate that H2O@C60 can be used as a building block in C60-based molecular electronic devices and sensors.

  6. Binary molecular layers of C-60 and copper phthalocyanine on Au(111) : Self-organized nanostructuring

    NARCIS (Netherlands)

    Stöhr, Meike; Wagner, Thorsten; Gabriel, Markus; Weyers, Bastian; Möller, Rolf

    The binary molecular system of C-60 and copper phthalocyanine(CuPc) molecules has been investigated by scanning tunneling microscopy (STM) at room temperature and at 50 K. As substrate Au(111) was chosen. When C-60 and CuPc molecules are sequentially deposited, it is found that well-ordered domains

  7. Entire functions

    CERN Document Server

    Markushevich, A I

    1966-01-01

    Entire Functions focuses on complex numbers and the algebraic operations on them and the basic principles of mathematical analysis.The book first elaborates on the concept of an entire function, including the natural generalization of the concept of a polynomial and power series. The text then takes a look at the maximum absolute value and the order of an entire function, as well as calculations for the coefficients of power series representing a given function, use of integrals, and complex numbers. The publication elaborates on the zeros of an entire function and the fundamen

  8. Electronically Excited C2 from Laser Photodissociated C60

    Science.gov (United States)

    Arepalli, Sivaram; Scott, Carl D.; Nikolaev, Pavel; Smalley, Richard E.

    1999-01-01

    Spectral and transient emission measurements are made of radiation from products of laser excitation of buckminsterfullerene (C60) vapor diluted in argon at 973 K. The principal radiation is from the Swan band system of C2 and, at early times, also from a black body continuum. The C2 radiation is observed only when C60 is excited by green (532 nm) and not with IR (1064 nm) laser radiation at energy densities of about 1.5 J/square cm. Transient measurements indicate that there are two characteristic periods of decay of radiation. The first period, lasting about 2 micro seconds, has a characteristic decay time of about 0.3 micro seconds. The second period, lasting at least 50 micro seconds, has a characteristic decay time of about 5 micro seconds. These characteristic times are thought to be associated with cooling of C60 molecules or nanosized carbon particles during the early period; and with electronically excited C2 that is a decomposition product of laser excited C60, C58, ... molecules during the later period.

  9. Shock-wave processing of C60 in hydrogen

    Science.gov (United States)

    Biennier, L.; Jayaram, V.; Suas-David, N.; Georges, R.; Singh, M. Kiran; Arunan, E.; Kassi, S.; Dartois, E.; Reddy, K. P. J.

    2017-03-01

    Context. Interstellar carbonaceous particles and molecules are subject to intense shocks in astrophysical environments. Shocks induce a rapid raise in temperature and density which strongly affects the chemical and physical properties of both the gas and solid phases of the interstellar matter. Aims: The shock-induced thermal processing of C60 particles in hydrogen has been investigated in the laboratory under controlled conditions up to 3900 K with the help of a material shock-tube. Methods: The solid residues generated by the exposure of a C60/H2 mixture to a millisecond shock wave were collected and analyzed using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Raman micro-spectroscopy, and infrared micro-spectroscopy. The gaseous products were analyzed by Gas Chromatography and Cavity Ring Down Spectroscopy. Results: Volatile end-products appear above reflected shock gas temperatures of 2540 K and reveal the substantial presence of small molecules with one or two C atoms. These observations confirm the role played by the C2 radical as a major product of C60 fragmentation and less expectedly highlight the existence of a single C atom loss channel. Molecules with more than two carbon atoms are not observed in the post-shock gas. The analysis of the solid component shows that C60 particles are rapidly converted into amorphous carbon with a number of aliphatic bridges. Conclusions: The absence of aromatic CH stretches on the IR spectra indicates that H atoms do not link directly to aromatic cycles. The fast thermal processing of C60 in H2 over the 800-3400 K temperature range leads to amorphous carbon. The analysis hints at a collapse of the cage with the formation of a few aliphatic connections. A low amount of hydrogen is incorporated into the carbon material. This work extends the range of applications of shock tubes to studies of astrophysical interest.

  10. First-principles investigation of organic photovoltaic materials C60, C70, [C60]PCBM , and bis-[C60]PCBM using a many-body G0W0 -Lanczos approach

    Science.gov (United States)

    Qian, Xiaofeng; Umari, Paolo; Marzari, Nicola

    2015-06-01

    We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C60, C70, [6,6]-phenyl-C61-butyric-acid-methyl-ester ([C60]PCBM ), and bis-[C60]PCBM using many-body perturbation theory within the Hedin's G0W0 approximation and an efficient Lanczos approach. Calculated vertical ionization potentials (VIP) and vertical electron affinities (VEA) of C60 and C70 agree very well with experimental values measured in the gas phase. The density of states of all three molecules is also compared to photoemission and inverse photoemission spectra measured on thin films, and they exhibit a close agreement—a rigid energy-gap renormalization owing to intermolecular interactions in the thin films. In addition, it is shown that the low-lying unoccupied states of [C60]PCBM are all derived from the highest-occupied molecular orbitals and the lowest-unoccupied molecular orbitals of fullerene C60. The functional side group in [C60]PCBM introduces a slight electron transfer to the fullerene cage, resulting in small decreases of both VIP and VEA. This small change of VEA provides a solid justification for the increase of open-circuit voltage when replacing fullerene C60 with [C60]PCBM as the electron acceptor in bulk heterojunction polymer solar cells.

  11. Effect of Polarization on the Mobility of C60

    DEFF Research Database (Denmark)

    Volpi, Riccardo; Kottravel, Sathish; Nørby, Morten Steen

    2016-01-01

    We present a study of mobility field and temperature dependence for C60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single...... site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence....

  12. Temperature Evolution of Quasi-one-dimensional C60 Nanostructures on Rippled Graphene

    Science.gov (United States)

    Chen, Chuanhui; Zheng, Husong; Mills, Adam; Heflin, James R.; Tao, Chenggang

    2015-01-01

    We report the preparation of novel quasi-one-dimensional (quasi-1D) C60 nanostructures on rippled graphene. Through careful control of the subtle balance between the linear periodic potential of rippled graphene and the C60 surface mobility, we demonstrate that C60 molecules can be arranged into a quasi-1D C60 chain structure with widths of two to three molecules. At a higher annealing temperature, the quasi-1D chain structure transitions to a more compact hexagonal close packed quasi-1D stripe structure. This first experimental realization of quasi-1D C60 structures on graphene may pave a way for fabricating new C60/graphene hybrid structures for future applications in electronics, spintronics and quantum information. PMID:26391054

  13. High pressure infrared spectroscopy study on C60∗CS2 solvates

    Science.gov (United States)

    Du, Mingrun; Zhou, Miao; Yao, Mingguang; Ge, Peng; Chen, Shuanglong; Yang, Xigui; Liu, Ran; Liu, Bo; Cui, Tian; Sundqvist, Bertil; Liu, Bingbing

    2017-02-01

    High pressure IR study has been carried out on C60∗CS2 solvates up to 34.8 GPa. It is found that the intercalated CS2 molecules significantly affect the transformations of C60 molecules under pressure. As a probe, the intercalated CS2 molecules can well detect the orientational ordering transition and deformation of C60 molecules under pressure. The chemical stability of CS2 molecules under pressure is also dramatically enhanced due to the spacial shielding effet from C60 molecules around in the solvated crystal. These results provide new insight into the effect of interactions between intercalants and fullerenes on the transformations in fullerene solvates under pressure.

  14. Protective Fullerene (C60) Packaging System for Microelectromechanical Systems Applications

    Science.gov (United States)

    Olivas, John D. (Inventor)

    2004-01-01

    The invention involves tunneling tips to their conducting surface, and specifically the deposition of a monolayer of fullerene C60 onto the conducting plate surface to protect the tunneling tip from contact. The Fullerene C60 molecule is approximately spherical, and a monolayer of fullerene has a thickness of one nanometer, such that a monolayer thereby establishing the theoretical distance desired between the MEMS tunneling tip and the conducting plate. Exploiting the electrical conductivity of C60 the tip can be accurately positioned by simply monitoring conductivity between the fullerene and the tunneling tip. By monitoring the Conductivity between the tip and the fullerene layer as the tip is brought in proximity, the surfaces can be brought together without risk of contacting the underlying conducting surface. Once the tunneling tip is positioned at the one nanometer spacing, with only the monolayer of fullerene between the tunneling tip and the conducting plate, the monolayer of C60, can be broken down thermally and removed chemically leaving only the tunneling tip and the conducting plate at the ideal tunneling spacing. Alternatively, the properties of fullerene allow the tunneling process to occur directly across the fullerene monolayer.

  15. Organic chemistry of C60 and the challenge to make it as functional materials. C60 yuki kagaku to kino zairyoka eno chosen

    Energy Technology Data Exchange (ETDEWEB)

    Suzuki, T. (Okazaki National Research Inst., Aichi (Japan))

    1994-05-01

    About 4 years have passed since the discovery of a molecule which has been named C60, many of its physical and chemical properties have been elucidated and studies on fullerene are entering their maturity. In this article, explanation is given only to organic chemistry of fullerene and the synthesis of C60 organic compounds by several groups who are in its front line. First, the beauty of the structure of C60 based on its best symmetry is commented on, the excitement at the Santa Barbara campus of the University of California in 1990 when the fabrication method of C60 was reported for the first time is mentioned, and it is reported that up to now, more than 100 C60 organic compounds have already been synthesized and isolated utilizing 10 odd organic reactions. Among them, some of those synthesized for functional molecules are introduced and how the front line C60 organic chemists cope with their research are described. As its application examples, the following is referred to; application to material science (how to handle mechanical weakness of C60), application to life science (the property of C60 which dissolves only in aromatic solvent makes its application to life science difficult, and the technique to overcome it.). 12 refs., 2 figs.

  16. Photoionization of open-shell Cl@C60

    Science.gov (United States)

    Shields, Dakota; de, Ruma; Madjet, Mohamed; Manson, Steven T.; Chakraborty, Himadri

    2017-04-01

    The ground state of the atomically open-shell Cl@C60 endofullerene molecule is modeled in a spherical local density approximation (LDA) augmented by the Leeuwen and Baerends exchange-correlation functional where the core of sixty C4+ ions is jelliumized. A time-dependent LDA (TDLDA) method is subsequently applied to calculate the dipole photoionization parameters of the endohedral molecule. Cross sections for the photoemission from atom-fullerene hybrid levels show the effects of both C60 plasmon and atomic Coulomb dynamics, as well as the interference between them. At higher energies, the coherence of confinement and cavity oscillations dominates the structures of the spectra. Detailed comparison with the results from Ar@C60, which involves the nearby close-shell atom in the periodic table, provides deeper insights into the role of a single shell-closing electron to noticeably influence the ionization dynamics. The work is supported by the US National Science foundation and the US Department of Energy.

  17. Synthesis of C60H2 by rhodium-catalyzed hydrogenation of C60

    Science.gov (United States)

    Becker, L.; Evans, T. P.; Bada, J. L.; Miller, S. L. (Principal Investigator)

    1993-01-01

    Reduction of C60 with rhodium(0) on alumina and hydrogen in deuterated benzene (C6D6) at ambient temperature and pressure yields a mixture of hydrogenated compounds; C60H2 has been characterized as the major product in 14% yield based on 1H NMR.

  18. Robust Inclusion Complexes of Crown Ether Fused Tetrathiafulvalenes with Li+@C-60 to Afford Efficient Photodriven Charge Separation

    DEFF Research Database (Denmark)

    Supur, M.; Kawashima, Y.; Larsen, K. R.

    2014-01-01

    Inclusion complexes of benzo-and dithiabenzocrown ether functionalized monopyrrolotetrathiafulvalene (MPTTF) molecules were formed with Li+@C-60 (1 center dot Li+@C-60 and 2 center dot Li+@C-60). The strong complexation has been quantified by high binding constants that exceed 10(6) (-1)(M) obtai...

  19. Photoinduced energy and electron transfer in phenylethynyl-bridged zinc porphyrin-oligothienylenevinylene-C60 ensembles.

    Science.gov (United States)

    Urbani, Maxence; Ohkubo, Kei; Islam, D M Shafiqul; Fukuzumi, Shunichi; Langa, Fernando

    2012-06-11

    Donor-bridge-acceptor triad (Por-2TV-C(60)) and tetrad molecules ((Por)(2)-2TV-C(60)), which incorporated C(60) and one or two porphyrin molecules that were covalently linked through a phenylethynyl-oligothienylenevinylene bridge, were synthesized. Their photodynamics were investigated by fluorescence measurements, and by femto- and nanosecond laser flash photolysis. First, photoinduced energy transfer from the porphyrin to the C(60) moiety occurred rather than electron transfer, followed by electron transfer from the oligothienylenevinylene to the singlet excited state of the C(60) moiety to produce the radical cation of oligothienylenevinylene and the radical anion of C(60). Then, back-electron transfer occurred to afford the triplet excited state of the oligothienylenevinylene moiety rather than the ground state. Thus, the porphyrin units in (Por)-2TV-C(60) and (Por)(2)-2TV-C(60) acted as efficient photosensitizers for the charge separation between oligothienylenevinylene and C(60). Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. TDDFT Study of the Optical Excitation of Nucleic Acid Bases-C60 Complexes.

    Science.gov (United States)

    Tawfik, Sherif Abdulkader; Cui, X Y; Ringer, S P; Stampfl, C

    2017-11-30

    The potential of C60 as a nucleic acid base (NAB) optical sensor is theoretically explored. We investigate the adsorption of four NABs, namely, adenine, cytosine, guanine, and thymine, on C60 in the gas phase. For the optimal NAB@C60 adsorption configurations, obtained using a dispersion-corrected density functional, we calculate the vis-near-ultraviolet optical response using time-dependent density functional theory. While the isolated C60 and NAB molecules do not exhibit visible optical excitation, we find that C60/NAB conjugation gives rise to distinct spectral features in the visible range. These results suggest that C60 conjugation can be applied for photodetection of individual NABs.

  1. Diels-Alder addition to H2O@C60 an electronic and structural study

    Science.gov (United States)

    Reveles, J. Ulises; Govinda, K. C.; Baruah, Tunna; Zope, Rajendra R.

    2017-10-01

    Exohedral reactivity of endohedral fullerenes has aroused a significant interest because of its potential applications. The present letter examines the effect of an entrapped single water molecule on the reactivity of C60. We study the thermodynamics and kinetics of a Diels-Alder reaction occurring at all non-identical bonds of free C60 and H2O@C60. Our calculations show that encapsulation of water does not have a significant effect on H2O@C60 reactivity compared to C60, as attested by the investigation of the reaction under several orientations of H2O inside C60. Reaction and activation energies indicate that [6,6] bonds are the most reactive sites.

  2. Fullerenium salts: a new class of C60-based compounds.

    Science.gov (United States)

    Riccò, Mauro; Pontiroli, Daniele; Mazzani, Marcello; Gianferrari, Fabio; Pagliari, Massimo; Goffredi, Angelo; Brunelli, Michela; Zandomeneghi, Giorgia; Meier, Beat H; Shiroka, Toni

    2010-02-17

    We report here on the preparation and characterization of a fullerenium salt in the solid state, where the fullerene is in the 2+ oxidized state. To succeed in this long-standing challenge, we exploit the oxidizing power of one of the strongest Lewis acids, AsF(5). The weak nucleophilic character of its conjugate base is essential in stabilizing the fullerene dication in a crystal lattice. High-resolution structural analysis of this compound, with the formula C(60)(AsF(6))(2), indicates that the highly reactive C(60)(2+) units are arranged according to a novel 1D "zigzag" polymer structure. The molecules are connected by an alternating sequence of four-membered carbon rings ([2 + 2] cycloaddition) and single C-C bonds. The long awaited high-T(c) superconductivity and magnetism, expected in a hole-doped C(60) compound, are replaced instead by a semiconducting behavior, quite probably originating from the reduced crystal and molecular symmetry upon polymerization. The small value of the energy gap (approximately 70 meV) suggests, nevertheless, the proximity of a metallic phase.

  3. Molecular dynamics and the phase transition in solid C60

    Science.gov (United States)

    Tycko, R.; Dabbagh, G.; Fleming, R. M.; Haddon, R. C.; Makhija, A. V.; Zahurak, S. M.

    1991-09-01

    The molecular reorientational dynamics in two phases of solid C60 with C-13 NMR measurements are characterized. A change in the nature of the dynamics, indicated by a change in kinetic parameters extracted from spin-lattice relaxation data, occurs at the phase transition at 260 K. Above the transition, the molecules appear to execute continuous rotational diffusion; below the transition, they appear to jump between symmetry-equivalent orientations. This interpretation is consistent with the X-ray-diffraction results of Heiney et al. (1991) as well as the NMR relaxation and spectral data.

  4. Hund's rule Magnetism in C60 ions?

    OpenAIRE

    Lueders, Martin; Manini, Nicola; Gattari, Paolo; Tosatti, Erio

    2003-01-01

    We investigate the occurrence of Hund's rule magnetism in C60(n+-) molecular ions, by computing the ground-state spin for all charge states n from -3 to +5. The two competing interactions, electron-vibration (e-v, including Jahn Teller, favoring low spin) and electron-electron (e-e, including Hund-rule exchange, favoring high spin), are accounted for based on previously computed ab-initio coupling parameters. Treating the ion coordinates as classical, we first calculate and classify the stati...

  5. Biological Applications of Hydrophilic C60 Derivatives (hC60s)− a structural perspective

    OpenAIRE

    Zhu, Xiaolei; Sollogoub, Matthieu; Zhang, Yongmin

    2016-01-01

    International audience; Reactive oxygen species (ROS) generation and radical scavenging are dual properties of hydrophilic C60 derivatives (hC60s). hC60s eliminate radicals in dark, while they produce reactive oxygen species (ROS) in the presence of irradiation and oxygen. Compared to the pristine C60 suspension, the aqueous solution of hC60s is easier to handle in vivo. hC60s are diverse and could be placed into two general categories: covalently modified C60 derivatives and pristine C60 sol...

  6. Superconductivity at 40K in Cesium Doped C60

    NARCIS (Netherlands)

    Palstra, T.T.M.; Zhou, O.; Iwasa, Y.; Sulewski, P.E.; Fleming, R.M.; Zegarski, B.R.

    1995-01-01

    We report superconductivity in Cs3C60 at 40K using ac susceptibility measurements under hydrostatic conditions up to 15 kbar. Cs3C60 was prepared by reaction of C60 with Cs in liquid ammonia, followed by heating at 150°C. This route circumvents formation of the energetically more stable Cs1C60 and

  7. Simulation of the formation of C60

    Energy Technology Data Exchange (ETDEWEB)

    Lee, A.; Smalley, R.

    1992-12-01

    The authors attempt a computer simulation of the formation of C60 from a fragment of a planar hexagonal graphitic sheet. Pentagonal arrangements are introduced into this sheet in order to minimize the number of dangling bonds (and hence the energy), causing the structure to curl. They assume that the pentagons are introduced via simple bond rearrangements. The structure are described in terms of the rings introduced by Manopoules et al. The structures are ranked according to an energy scale that differentiates according to the number of adjacent pentagons, dengling bonds and possibly other factors. The probability of moving from one structure to another is then just given by the Boltzmann formula exp(-E/kt)/Z. Using graphics routines on a Silicon Graphics, we hope to create a {open_quotes}bucky movie{close_quotes} of a buckyball forming from a hexagonal graphitic sheet.

  8. Degradability of aged aquatic suspensions of C60 nanoparticles

    DEFF Research Database (Denmark)

    Hartmann, Nanna Isabella Bloch; Buendia, Inmaculada M.; Bak, Jimmy

    2011-01-01

    In this study, aged aqueous suspensions of C(60) (nC(60)) were investigated in the respirometric OECD test for ready biodegradability. Two suspensions of nC(60) were prepared by stirring and aged under indirect exposure to sunlight for 36 months. ATR-FTIR analyses confirmed the presence of C(60....... After additional 20 days, no mineralisation of nC(60) was observed. However, within a few days sodium acetate was completely mineralised, showing that the biomass was not inhibited by the presence of nC(60). Based on results from this simple approach, aged nC(60) can be classified as not ready...

  9. Self-Assembly of Individually Addressable Complexes of C-60 and Phthalocyanines on a Metal Surface : Structural and Electronic Investigations

    NARCIS (Netherlands)

    Samuely, Tomas; Liu, Shi-Xia; Haas, Marco; Decurtins, Silvio; Jung, Thomas A.; Stoehr, Meike

    2009-01-01

    The hosting properties of a close-packed layer of phenoxy-substituted phthalocyanine derivatives adsorbed on Ag(III) were investigated for the adsorption of C-60 molecules. The C-60 molecules bind to two clearly distinguishable sites, namely, to the underlying metal substrate in between two adjacent

  10. Strong spin-filtering and spin-valve effects in a molecular V-C-60-V contact

    DEFF Research Database (Denmark)

    Koleini, Mohammad; Brandbyge, Mads

    2012-01-01

    Motivated by the recent achievements in the manipulation of C-60 molecules in STM experiments, we study theoretically the structure and electronic properties of a C-60 molecule in an STM tunneljunction with a magnetic tip and magnetic adatom on a Cu(111) surface using first-principles calculation...

  11. Processing of C60 thin films by Matrix-Assisted Pulsed Laser Evaporation (MAPLE)

    DEFF Research Database (Denmark)

    Canulescu, Stela; Schou, Jørgen; Fæster, Søren

    2011-01-01

    Thin films of fullerenes (C60) were deposited onto silicon using matrix-assisted pulsed laser evaporation (MAPLE). The deposition was carried out from a frozen homogeneous dilute solution of C60 in anisole (0.67 wt%), and over a broad range of laser fluences, from 0.15 J/cm2 up to 3.9 J/cm2. MAPLE...... has been applied for deposition of fullerenes for the first time and we have studied the growth of thin films of solid C60. The fragmentation of C60 fullerene molecules induced by ns ablation in vacuum of a frozen anisole target with C60 was investigated by matrix-assisted laser desorption...

  12. π plasmon modes in C 60 clusters

    Science.gov (United States)

    van Giai, N.; Lipparini, E.

    1993-06-01

    We study collective excitations of π electrons in the fullerene molecule, by using the sum rule approach and linear response theory. The results for the excitation spectrum are discussed in relation to experimental data and to other theoretical approaches.

  13. C60 reduces the bioavailability of mercury in aqueous solutions.

    Science.gov (United States)

    Shi, Wen-Juan; Menn, Fu-Min; Xu, Tingting; Zhuang, Zibo T; Beasley, Clara; Ripp, Steven; Zhuang, Jie; Layton, Alice C; Sayler, Gary S

    2014-01-01

    The effects of C60 on mercury bioavailability and sorption were investigated at different C60 dosages, reaction times, and pH ranges using the merR::luxCDABE bioluminescent bioreporter Escherichia coli ARL1. The results demonstrated that the bioavailability of mercury (Hg(2+)) decreased with increasing C60 dosage. Approximately 30% of aqueous mercury became biologically unavailable 2h after interaction with C60 at a mass ratio of C60 to mercury as low as 0.01. However, this reduction in bioavailability plateaued at a mass ratio of C60 to mercury of 10 with a further increase in C60 concentrations resulting in only a 20% additional decrease in bioavailability. If this reduction in bioluminescence output is attributable to mercury sorption on C60, then each one log-order increase in C60 concentration resulted in a 0.86 log-order decrease in the mercury partitioning coefficient (Kd). This relationship implies the presence of high mercury-affinitive sites on C60. The length of reaction time was found to play a more important role than C60 dosage in reducing Hg(2+) bioavailability, suggesting an overall slow kinetics of the C60-Hg interactions. In addition, lowering the pH from 7.2 to 5.8 decreased mercury bioavailability due likely to the increase in mercury's association with C60. These results suggest that C60 may be useful in capturing soluble mercury and thus reducing mercury biotoxicity. Published by Elsevier Ltd.

  14. Orientation-Dependent C60 Electronic Structures Revealed byPhotoemission Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Brouet, V.; Yang, W.L.; Zhou, X.J.; Choi, H.J.; Louie, S.G.; Cohen, M.L.; Goldoni, A.; Parmigiani, F.; Hussain, Z.; Shen, Z.X.

    2004-11-05

    We observe, with angle-resolved photoemission, a dramatic change in the electronic structure of two C60 monolayers, deposited,respectively, on Ag (111) and (100) substrates, and similarly doped with potassium to half filling of the C60 lowest unoccupied molecular orbital.The Fermi surface symmetry, the bandwidth, and the curvature of the dispersion at Gamma point are different. Orientations of the C60molecules on the two substrates are known to be the main structural difference between the two monolayers, and we present new band-structure calculations for some of these orientations. We conclude that orientations play a key role in the electronic structure of fullerides.

  15. Anti-influenza activity of c60 fullerene derivatives.

    Science.gov (United States)

    Shoji, Masaki; Takahashi, Etsuhisa; Hatakeyama, Dai; Iwai, Yuma; Morita, Yuka; Shirayama, Riku; Echigo, Noriko; Kido, Hiroshi; Nakamura, Shigeo; Mashino, Tadahiko; Okutani, Takeshi; Kuzuhara, Takashi

    2013-01-01

    The H1N1 influenza A virus, which originated in swine, caused a global pandemic in 2009, and the highly pathogenic H5N1 avian influenza virus has also caused epidemics in Southeast Asia in recent years. Thus, the threat from influenza A remains a serious global health issue, and novel drugs that target these viruses are highly desirable. Influenza A RNA polymerase consists of the PA, PB1, and PB2 subunits, and the N-terminal domain of the PA subunit demonstrates endonuclease activity. Fullerene (C60) is a unique carbon molecule that forms a sphere. To identify potential new anti-influenza compounds, we screened 12 fullerene derivatives using an in vitro PA endonuclease inhibition assay. We identified 8 fullerene derivatives that inhibited the endonuclease activity of the PA N-terminal domain or full-length PA protein in vitro. We also performed in silico docking simulation analysis of the C60 fullerene and PA endonuclease, which suggested that fullerenes can bind to the active pocket of PA endonuclease. In a cell culture system, we found that several fullerene derivatives inhibit influenza A viral infection and the expression of influenza A nucleoprotein and nonstructural protein 1. These results indicate that fullerene derivatives are possible candidates for the development of novel anti-influenza drugs.

  16. Atomic collisions involving C60 and collective excitation

    Science.gov (United States)

    Tribedi, L. C.; Kelkar, A. H.

    2011-12-01

    Here we review and discuss some of our recent investigations on collective excitation in a free C60 molecule and its influence on the atomic collisions. In particular, emphasis has been given for collisions with fast highly charged ions. It is demonstrated, from the charge-state-dependence studies of recoil-ion spectra, that the plasmon excitation plays a dominant role in the single and double ionization process. The observed linear charge-state-dependence is in contrast to the expected behavior predicted by ion-atom collisions models. This behavior was observed for different projectiles and at different energies. The time-of-flight recoil-ion mass spectroscopy experiments involve 1-5 MeV/u C, O, F and Si ion beams with different charge states, ranging between 4+ and 14+. In addition, the influence of the collective excitation on the electron capture process was also investigated. The wake-field induced Stark-mixing and splitting of sub-levels of projectile-ions following electron capture from C60 carries signature of the collective plasmon excitation. For the electron capture studies X-ray spectroscopic technique was used for collisions with bare and dressed S and Cl ion beams. The results on the TOF data on fullerene target obtained in last few years will be summarized.

  17. Strain Lattice Imprinting in Graphene by C60 Intercalation at the Graphene/Cu Interface

    NARCIS (Netherlands)

    Monazami, Ehsan; Bignardi, Luca; Rudolf, Petra; Reinke, Petra

    2015-01-01

    Intercalation of C60 molecules at the graphene-substrate interface by annealing leads to amorphous and crystalline intercalated structures. A comparison of topography and electronic structure with wrinkles and moiré patterns confirms intercalation. The intercalated molecules imprint a local

  18. Multiscale dynamics of C60 from attosecond to statistical physics

    Science.gov (United States)

    Lépine, F.

    2015-06-01

    C60 is a fascinating object that has become remarkably useful for experimentalists and theoreticians to study photo-induced processes in large many-particle systems. In this review article, we discuss how the knowledge accumulated over the past 30 years on this molecule provides a large panel of mechanisms that occur from the intrinsic time scale of electronic motion that is attosecond, to long ‘macroscopic’ time scale (second). This illustrates the multiscale aspect of dynamics in photo-excited systems, which connects coherent quantum processes to classical and statistical mechanisms. This also shines light onto future experiments and theoretical work required to complete the global picture of light-induced mechanisms in fullerenes.

  19. Degradability of aged aquatic suspensions of C60 nanoparticles

    DEFF Research Database (Denmark)

    Hartmann, B.; Buendia, Inmaculada M.; Baun, Anders

    2011-01-01

    While studies of the potential human and environmental effects of C60 and its derivatives are emerging in the scientific literature, the environmental fate of C60 is still largely unknown. In this study, aged aqueous suspensions of C60 (nC60) were investigated in the respirometric OECD test...... for ready biodegradability. Two suspensions of nC60 were prepared by stirring and aged under indirect exposure to sunlight for 36 months, which resulted in relatively stable suspensions with a dark-brown colour. The suspended nC60 could not be extracted into toluene and indicating that the particles were...... mineralized within a few days. Even with this additional carbon source no mineralization of nC60 was observed after an additional 20 days. Based on these results, aged nC60 can be classified as not ready biodegradable according to the OECD test procedure....

  20. Future aspects of fullerene (C60 group). Furaren (C60 rui) kenkyu no tenkai to sono kyomi

    Energy Technology Data Exchange (ETDEWEB)

    Ozawa, M.; Yoshizawa, T. (The Univ. of Tokyo, Tokyo (Japan). Graduate School); Kitazawa, K. (Tokyo Univ. (Japan). Faculty of Engineering); Li, Jing

    1994-01-25

    AS for C60 group, the molecule itself is moderately stable, and moreover responds to the various reactions. For the metals too, it makes the ionic compounds upto -6 valence with the alkaline and alkaline earth metals, and it is thought to have an appropriate affinity with other metals. In addition, its size is in a nano scale. These properties have a possibility, that it can create an interesting composite in a nano scale by combining it as a raw material with other raw materials. C60 group is a negative element on the periodic law table, and can be said as the transition elements, of which valence can vary from -1 to -6. As same as the conventional positive transition metals existed so far have opened the vast field of inorganic chemistry, the fullerene is anticipated to develop a great field also in inorganic chemistry region from now on. In this paper, a process that the science of fullerene, after the discovery of its synthesis and separation, have been developing quite rapidly, is described, and then the basic trend of its progress is outlined from the materials science view points. 43 refs., 9 figs.

  1. Bioapplication and activity of fullerenol C 60 (OH) | Rade | African ...

    African Journals Online (AJOL)

    Fullerenol C60(OH)24 is a water-soluble derivative of C60 with improved chemical properties and potential bioapplicability as a free radical scavenger in biological systems, in oxidative stress induced by xenobiotics or radioactive irradiations. However, solubility of C60(OH)24 in water (44 mg/l) is not satisfactory and ...

  2. Superconductivity at 18 K in potassium-doped C60

    NARCIS (Netherlands)

    Hebard, A.F.; Rosseinsky, M.J.; Haddon, R.C.; Murphy, D.W.; Glarum, S.H.; Palstra, T.T.M.; Ramirez, A.P.; Kortan, A.R.

    1991-01-01

    The synthesis of macroscopic amounts of C60 and C70 (fullerenes) has stimulated a variety of studies on their chemical and physical properties. We recently demonstrated that C60 and C70 become conductive when doped with alkali metals. Here we describe low-temperature studies of potassium-doped C60

  3. Investigation of Photochemical Properties of C60 Aggregates in Water

    Science.gov (United States)

    As an emerging new material with unique structure and properties, the behavior and fate of Buckminster fullerene (C60) in natural waters has gained increasing attention. Although the water solubility of C60 is extremely low, the formation of C60 aggregates in water could alter th...

  4. Retention of Aqu/C60 Nanoparticles on Quartz Surfaces

    Science.gov (United States)

    Studies have shown that C60 fullerene can form stable suspensions of colloidal sized particles in water resulting in C60 aqueous concentrations many orders of magnitude above C60’s aqueous solubility. These studies have raised concern over the mobility and distribution of fuller...

  5. Light-Initiated Transformation of C60 Clusters in Water

    Science.gov (United States)

    Although Buckminster fullerene (C60) has an extremely low water solubility (~8 ng/L), the formation of stable clusters (aqu/nC60) not only greatly increases the mass of C60 dispersed in water, but also alters its physicochemical properties. This research focused on investigating ...

  6. Electron Impact Excitation of C60 Adducts: Flourescence From C60OH and C60H Species

    Science.gov (United States)

    Trajmar, S.; Kanik, I.

    1996-01-01

    An investigation concerning possible visible and UV photon emissions by gas phase C(sub 60) ( and C(sub 70)) samples under electron impact excitation was caried out in the 180-750 nm spectral region. Radiation resembling OH (A (sup 2)pi {leads to}X (sup 2){summation}) emission bands and H Balmer series was observed. Based on our investigations, it is concluded that none of the observed emission was associated with the fullerene molecule itself but with the C(sub 60)OH and C(sub 60)H adducts (which are present in the fullerene samples). We also conclude that in these adducts, simultaneous ionization and excitation take place under electron impact and the excited ionic species (C(sub 60)+OH* and C(sub 60)+H*) decay by radiation which was observed in our experiments. These surprising results reveal an interesting new character of buckyball adducts.

  7. Probing Exciton Diffusion and Dissociation in Single-Walled Carbon Nanotube-C60 Heterojunctions

    Energy Technology Data Exchange (ETDEWEB)

    Dowgiallo, Anne-Marie; Mistry, Kevin S.; Johnson, Justin C.; Reid, Obadiah G.; Blackburn, Jeffrey L.

    2016-05-19

    The efficiency of thin-film organic photovoltaic (OPV) devices relies heavily upon the transport of excitons to type-II heterojunction interfaces, where there is sufficient driving force for exciton dissociation and ultimately the formation of charge carriers. Semiconducting single-walled carbon nanotubes (SWCNTs) are strong near-infrared absorbers that form type-II heterojunctions with fullerenes such as C60. Although the efficiencies of SWCNT-fullerene OPV devices have climbed over the past few years, questions remain regarding the fundamental factors that currently limit their performance. In this study, we determine the exciton diffusion length in the C60 layer of SWCNT-C60 bilayer active layers using femtosecond transient absorption measurements. We demonstrate that hole transfer from photoexcited C60 molecules to SWCNTs can be tracked by the growth of narrow spectroscopic signatures of holes in the SWCNT 'reporter layer'. In bilayers with thick C60 layers, the SWCNT charge-related signatures display a slow rise over hundreds of picoseconds, reflecting exciton diffusion through the C60 layer to the interface. A model based on exciton diffusion with a Beer-Lambert excitation profile, as well as Monte Carlo simulations, gives the best fit to the data as a function of C60 layer thickness using an exciton diffusion length of approximately 5 nm.

  8. Colloidal Properties of Aqueous Fullerenes: Isoelectric Points and Aggregation Kinetics of C60 and C60 Derivatives

    Science.gov (United States)

    Aqueous colloidal suspensions of C-60 (aqu/C-60) and the C-60 derivatives PCBM ([6,6]-phenyl C-61-butyric acid methyl ester) and the corresponding butyl and octyl esters, PCBB and PCBO (aqu/PCB-R, where R is an alkyl group), were produced by stirring in double deionized water for...

  9. Orientational order in the stable buckminster fullerene solvate C60·2CBr2H2

    Science.gov (United States)

    Ye, J.; Barrio, M.; Negrier, Ph.; Qureshi, N.; Rietveld, I. B.; Céolin, R.; Tamarit, J. Ll.

    2017-04-01

    Crystals of the solvate C60·2CBr2H2 (monoclinic C2/ m), which is stable in air, were grown by slow evaporation of solutions of C60 in CBr2H2 at room temperature. The high enthalpy change for the complete desolvation process, 54.9 kJ mol-1 of solvent, as well as the relatively large negative excess volume of -49.6 Å3 indicate the presence of strong intermolecular interactions between C60 and CBr2H2. The strong intermolecular interactions are consistent with an overall orientational order for the C60 and the CBr2H2 molecules in the solvate as found by the Rietveld refinement of its crystal structure.

  10. C60 fullerenes from combustion of common fuels.

    Science.gov (United States)

    Tiwari, Andrea J; Ashraf-Khorassani, Mehdi; Marr, Linsey C

    2016-03-15

    Releases of C60 fullerenes to the environment will increase with the growth of nanotechnology. Assessing the potential risks of manufactured C60 requires an understanding of how its prevalence in the environment compares to that of natural and incidental C60. This work describes the characterization of incidental C60 present in aerosols generated by combustion of five common fuels: coal, firewood, diesel, gasoline, and propane. C60 was found in exhaust generated by all five fuels; the highest concentrations in terms of mass of C60 per mass of particulate matter were associated with diesel and coal. Individual aerosols from these combustion processes were examined by transmission electron microscopy. No relationship was found between C60 content and either the separation of graphitic layers (lamellae) within the particles, nor the curvature of those lamellae. Estimated global emissions of incidental C60 to the atmosphere from coal and diesel combustion range from 1.6 to 6.3 t yr(-1), depending upon combustion conditions. These emissions may be similar in magnitude to the total amount of manufactured C60 produced on an annual basis. Consequent loading of incidental C60 to the environment may be several orders of magnitude higher than has previously been modeled for manufactured C60. Copyright © 2015 Elsevier B.V. All rights reserved.

  11. Search for Hydrogenated C60 (Fulleranes) in Circumstellar Envelopes

    Science.gov (United States)

    Zhang, Yong; Sadjadi, SeyedAbdolreza; Hsia, Chih-Hao; Kwok, Sun

    2017-08-01

    The recent detection of fullerene (C60) in space and the positive assignment of five diffuse interstellar bands to {{{C}}}60+ reinforce the notion that fullerene-related compounds can be efficiently formed in circumstellar envelopes and be present in significant quantities in the interstellar medium. Experimental studies have shown that C60 can be readily hydrogenated, raising the possibility that hydrogenated fullerenes (or fulleranes, C60H m , m = 1-60) may be abundant in space. In this paper, we present theoretical studies of the vibrational modes of isomers of C60H m . Our results show that the four mid-infrared bands from the C60 skeletal vibrations remain prominent in slightly hydrogenated C60, but their strengths diminish in different degrees with increasing hydrogenation. It is therefore possible that the observed infrared bands assigned to C60 could be due to a mixture of fullerenes and fulleranes. This provides a potential explanation for the observed scatter of the C60 band ratios. Our calculations suggest that a feature around 15 μm due to the breathing mode of heavily hydrogenated C60 may be detectable astronomically. A preliminary search for this feature in 35 C60 sources is reported.

  12. Production of Self-Assembled Fullerene (C60) Nanocrystals at Liquid-Liquid Interface.

    Science.gov (United States)

    Shrestha, Rekha Goswami; Shrestha, Lok Kumar; Abe, Masahiko; Ariga, Katsuhiko

    2015-03-01

    Here we present self-assembled nanostructure of functional molecule fullerene (C60) at liquid-liquid interface. The nanostructured nanocrystals were grown at liquid-liquid interface of isopropyl alcohol (IPA) and C60 solution in butylbenzene under ambient condition of temperature and pressure, and characterized by Raman scattering, power X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The crystal formation mechanism is driven by supersaturation related to the low solubility of C60 in IPA. A slow diffusion of IPA towards the C60 solution causes unsaturation of C60 at the liquid-liquid interface and consequently small clusters of C60 is formed at the interface, which acts as the nucleation site. Further diffusion of IPA supplies the C60 molecules from bulk to the interface promoting the crystal growth. Based on SEM and TEM observation, the average size of the individual hexagonal bipyramid nanocrystal is found to be ca. 1.4 µm and the average size of their assembly is found to be approximately 2 µm. XRD measurements have shown that these materials are crystalline with mixed face-centered cubic (cell dimension: a = 1.352 nm, and V = 2.475 nm3) and hexagonal (cell dimension: a = 1.452 nm, c = 1.207 nm, c/a = 0.831, and V = 2.475 nm3) structures. Raman scattering measurements showed two Ag and six Hg vibration bands, which are similar to those obtained in the pristine C60.

  13. Comparative computational study of interaction of C60-fullerene and tris-malonyl-C60-fullerene isomers with lipid bilayer: relation to their antioxidant effect.

    Science.gov (United States)

    Bozdaganyan, Marine E; Orekhov, Philipp S; Shaytan, Alexey K; Shaitan, Konstantin V

    2014-01-01

    Oxidative stress induced by excessive production of reactive oxygen species (ROS) has been implicated in the etiology of many human diseases. It has been reported that fullerenes and some of their derivatives-carboxyfullerenes-exhibits a strong free radical scavenging capacity. The permeation of C60-fullerene and its amphiphilic derivatives-C3-tris-malonic-C60-fullerene (C3) and D3-tris-malonyl-C60-fullerene (D3)-through a lipid bilayer mimicking the eukaryotic cell membrane was studied using molecular dynamics (MD) simulations. The free energy profiles along the normal to the bilayer composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) for C60, C3 and D3 were calculated. We found that C60 molecules alone or in clusters spontaneously translocate to the hydrophobic core of the membrane and stay inside the bilayer during the whole period of simulation time. The incorporation of cluster of fullerenes inside the bilayer changes properties of the bilayer and leads to its deformation. In simulations of the tris-malonic fullerenes we discovered that both isomers, C3 and D3, adsorb at the surface of the bilayer but only C3 tends to be buried in the area of the lipid headgroups forming hydrophobic contacts with the lipid tails. We hypothesize that such position has implications for ROS scavenging mechanism in the specific cell compartments.

  14. Comparative computational study of interaction of C60-fullerene and tris-malonyl-C60-fullerene isomers with lipid bilayer: relation to their antioxidant effect.

    Directory of Open Access Journals (Sweden)

    Marine E Bozdaganyan

    Full Text Available Oxidative stress induced by excessive production of reactive oxygen species (ROS has been implicated in the etiology of many human diseases. It has been reported that fullerenes and some of their derivatives-carboxyfullerenes-exhibits a strong free radical scavenging capacity. The permeation of C60-fullerene and its amphiphilic derivatives-C3-tris-malonic-C60-fullerene (C3 and D3-tris-malonyl-C60-fullerene (D3-through a lipid bilayer mimicking the eukaryotic cell membrane was studied using molecular dynamics (MD simulations. The free energy profiles along the normal to the bilayer composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC for C60, C3 and D3 were calculated. We found that C60 molecules alone or in clusters spontaneously translocate to the hydrophobic core of the membrane and stay inside the bilayer during the whole period of simulation time. The incorporation of cluster of fullerenes inside the bilayer changes properties of the bilayer and leads to its deformation. In simulations of the tris-malonic fullerenes we discovered that both isomers, C3 and D3, adsorb at the surface of the bilayer but only C3 tends to be buried in the area of the lipid headgroups forming hydrophobic contacts with the lipid tails. We hypothesize that such position has implications for ROS scavenging mechanism in the specific cell compartments.

  15. Observation of Ground- and Excited-State Charge Transfer at the C60/Graphene Interface.

    Science.gov (United States)

    Jnawali, Giriraj; Rao, Yi; Beck, Jonathan H; Petrone, Nicholas; Kymissis, Ioannis; Hone, James; Heinz, Tony F

    2015-07-28

    We examine charge transfer interactions in the hybrid system of a film of C60 molecules deposited on single-layer graphene using Raman spectroscopy and Terahertz (THz) time-domain spectroscopy. In the absence of photoexcitation, we find that the C60 molecules in the deposited film act as electron acceptors for graphene, yielding increased hole doping in the graphene layer. Hole doping of the graphene film by a uniform C60 film at a level of 5.6 × 10(12)/cm(2) or 0.04 holes per interfacial C60 molecule was determined by the use of both Raman and THz spectroscopy. We also investigate transient charge transfer occurring upon photoexcitation by femtosecond laser pulses with a photon energy of 3.1 eV. The C60/graphene hybrid exhibits a short-lived (ps) decrease in THz conductivity, followed by a long-lived increase in conductivity. The initial negative photoconductivity transient, which decays within 2 ps, reflects the intrinsic photoresponse of graphene. The longer-lived positive conductivity transient, with a lifetime on the order of 100 ps, is attributed to photoinduced hole doping of graphene by interfacial charge transfer. We discuss possible microscopic pathways for hot carrier processes in the hybrid system.

  16. C atom endohedral doping effect on the bond lengths in the crystal structure of fcc-C60

    Directory of Open Access Journals (Sweden)

    S Javanbakht

    2011-03-01

    Full Text Available Single and double equilibrium bond lengths of the fcc-C60 crystal were calculated in the absence and presence of the endohedral C atom as an impurity doped into each C60 cluster, i.e., fcc-C@C60, by means of fully-relaxed self-consistent calculations within the density functtional theory (DFT employing the full potential-augmented plane waves plus local orbital (FP-APW+lo method. The result shows that the single and double bond lengths were decreased for the doped case of fcc-C@C60 when compared with the pure fcc-C60. The reduction in the bond lengths by the carbon impurity doping is attributed to the bond alternation effect and reduction of the symmetry in the C60 molecule. The result shows that the impurity injection gives rise to change in the electron charge distribution and as a result to change in electronic properties.

  17. THE AGGREGATE STATE OF C60-FULLERENE IN VARIOUS MEDIA

    Directory of Open Access Journals (Sweden)

    І. І. Grynyuk

    2013-12-01

    Full Text Available The distribution of pristine C60-fullerene nanoparticles by volume and number in water solution without chemical dispersants with different salt and protein composition was evaluated using the correlation spectroscopy analysis. It was shown, that water colloid solution contains C60-fullerene particles with hydrodynamic diameter from 38 to 600 nm, and the main peak position is at 43 nm. In saline solution (0,9% NaCl the particle size distribution range enlarges that may result from the C60 aggregation. Albumin introducing into the medium promotes dispersed state of C60 nanoparticles and prevents their spontaneous as well as NaCl-dependent agglomeration. No obvious aggregation was detected when C60-fullerene in concentration 10–5 М was added to RPMI medium containing 5% fetal bovine serum. The data show that stable homogenous water colloid solution of pristine C60 fullerene could be used for studding cell respon ses in cultural medium.

  18. Band Gap, Excitons, and Coulomb Interaction in Solid C60

    NARCIS (Netherlands)

    Lof, R.W.; Veenendaal, M.A. van; Jonkman, H.T.; Sawatzky, G.A.; Koopmans, H.

    1992-01-01

    The band gap of solid C60 is found to be 2.3 ± 0.1 eV. The on-site molecular C60 Coulomb interaction (U) as determined from the KVV C60 Auger spectrum is found to be 1.6 ± 0.2 eV. This value of U is shown to lead to Frenkel-type molecular excitons in the 1.5-2 eV range. These results lead us to

  19. Photoexcitation of a volume plasmon in C60 ions

    Energy Technology Data Exchange (ETDEWEB)

    Scully, S.W.J.; Emmons, E.D.; Gharaibeh, M.F.; Phaneuf, R.A.; Kilcoyne, A.L.D.; Schlachter, A.S.; Schippers, S.; Muller, A.; Chakraborty, H.S.; Madjet, M.E.; Rost, J.M.

    2005-06-21

    Neutral C60 is well known to exhibit a giant resonance in its photon absorption spectrum near 20 eV. This is associated with a surface plasmon, where delocalized electrons oscillate as a whole relative to the ionic cage. Absolute photoionization cross-section measurements for C60(sup+), C60(sup2+), and C60(sup3+) ions in the 17 75eV energy range show an additional resonance near 40 eV. Time-dependent density functional calculations confirm the collective nature of this feature, which is characterized as a dipole-excited volume plasmon made possible by the special fullerene geometry.

  20. Electronic structure and properties of highly ordered C60 nano arrays on Au (111): STM & DFT study

    Science.gov (United States)

    Win, Zaw-Myo; HUANG, Chao; ZHANG, Rui-Qin

    2017-06-01

    Template assisted assembly of molecular nano arrays is one of the key steps towards molecular electronics and fullerene is one of the potential structural building blocks in fabrication of identical molecular nano arrays for miniature devices such as photovoltaic devices and single-molecule transistors. In this report, the reconstructed Au (111) with defect areas (steps) has been used as a template to assemble the highly ordered C60 nano array at low coverage studied with scanning tunnelling microscopy (STM) in conjunction with density functional theory (DFT). The interaction between the substrate and C60 nano arrays is strong enough to change the geometrical shape of C60. As a result of strong interaction, the C60 molecule appears to be deformed into ellipsoidal shape which causes the reduction of C60 nano arrays on step sites of Au (111).

  1. Effect of Water Hydrogen Bonding on the Solvent-Mediated "Oscillatory" Repulsion of C60 Fullerenes in Water.

    Science.gov (United States)

    Djikaev, Yuri S; Ruckenstein, Eli

    2015-05-07

    The solvent-mediated interaction of C60 fullerenes in liquid water is examined by using the combination of the probabilistic hydrogen bond model with the density functional theory. This combination allows one to take into account the effect of hydrogen bonding between water molecules on their interaction with fullerenes and to construct an approximation for the distribution of water molecules in the system, which provides an efficient foundation for studying hydrophobic phenomena. Our numerical evaluations predict the solvent-induced interaction of two C60 fullerenes in water at 293 K to have an oscillatory-repulsive character (previously observed in molecular dynamics simulations) only when the vicinal water-water hydrogen bonds are slightly weaker than bulk ones. Besides indicating the direction of the energetic alteration of water-water hydrogen bonds near C60 fullerenes, our model also suggests that the hydrogen bonding ability of water plays a defining role in the solvent-mediated C60-C60 repulsion.

  2. Fullerene-C60 and crown ether doped on C60 sensors for high sensitive detection of alkali and alkaline earth cations

    Science.gov (United States)

    Zaghmarzi, Fatemeh Alipour; Zahedi, Mansour; Mola, Adeleh; Abedini, Saboora; Arshadi, Sattar; Ahmadzadeh, Saeed; Etminan, Nazanin; Younesi, Omran; Rahmanifar, Elham; Yoosefian, Mehdi

    2017-03-01

    Fullerenes are effective acceptor components with high electron affinity for charge transfer. The significant influences of chemical adsorption of the cations on the electrical sensitivity of pristine C60 and 15-(C2H4O)5/C60 nanocages could be the basis of new generation of electronic sensor design. The density functional theory calculation for alkali and alkaline earth cations detection by pristine C60 and 15-(C2H4O)5/C60 nanocages are considered at B3LYP level of theory with 6-31 G(d) basis set. The quantum theory of atoms in molecules analysis have been performed to understand the nature of intermolecular interactions between the cations and nanocages. Also, the natural bond orbital analysis have been performed to assess the intermolecular interactions in detail. Furthermore, the frontier molecular orbital, energy gap, work function, electronegativity, number of transferred electron (∆N), dipole moment as well as the related chemical hardness and softness are investigated and calculated in this study. The results show that the adsorption of cations (M=Na+, K+, Mg2+ and Ca2+) are exothermic and the binding energy in pristine C60 nanocage and 15-(C2H4O)5/C60 increases with respect to the cations charge. The results also denote a decrease in the energy gap and an increase in the electrical conductivity upon the adsorption process. In order to validate the obtained results, the density of state calculations are employed and presented in the end as well.

  3. Raman spectroscopy of the interface between a thin nanostructured ZnO film and fullerene C60

    Science.gov (United States)

    Zakhidov, E. A.; Zakhidova, M. A.; Kokhkharov, A. M.; Nematov, Sh. K.; Nusretov, R. A.; Kuvondikov, V. O.; Saparbaev, A. A.

    2017-04-01

    The resonance and nonresonance Raman scattering in the interface between a thin ZnO film with a well-developed nanostructured surface morphology and a layer of fullerene C60 molecules deposited on this film has been investigated. It is shown that the intensity of the interaction between the C60 molecules and ZnO film surface can be estimated based on the spectral scattering characteristics.

  4. Laboratory confirmation of C60(+) as the carrier of two diffuse interstellar bands.

    Science.gov (United States)

    Campbell, E K; Holz, M; Gerlich, D; Maier, J P

    2015-07-16

    The diffuse interstellar bands are absorption lines seen towards reddened stars. None of the molecules responsible for these bands have been conclusively identified. Two bands at 9,632 ångströms and 9,577 ångströms were reported in 1994, and were suggested to arise from C60(+) molecules (ref. 3), on the basis of the proximity of these wavelengths to the absorption bands of C60(+) measured in a neon matrix. Confirmation of this assignment requires the gas-phase spectrum of C60(+). Here we report laboratory spectroscopy of C60(+) in the gas phase, cooled to 5.8 kelvin. The absorption spectrum has maxima at 9,632.7 ± 0.1 ångströms and 9,577.5 ± 0.1 ångströms, and the full widths at half-maximum of these bands are 2.2 ± 0.2 ångströms and 2.5 ± 0.2 ångströms, respectively. We conclude that we have positively identified the diffuse interstellar bands at 9,632 ångströms and 9,577 ångströms as arising from C60(+) in the interstellar medium.

  5. Thermal expansion of solutions of deuteromethane in fullerite C60 at low temperatures. Isotopic effect

    Science.gov (United States)

    Dolbin, A. V.; Vinnikov, N. A.; Gavrilko, V. G.; Esel'Son, V. B.; Manzheliĭ, V. G.; Gadd, G. E.; Moricca, S.; Cassidy, D.; Sundqvist, B.

    2009-03-01

    The thermal expansion of CD4 solutions in the orientational glass C60 with molar concentration of deuteromethane 20 and 50% has been investigated in the temperature range 2.5-23K. The orientational glass CD4-C60 undergoes a first-order phase transition in the temperature interval 4.5-55K. This transition is manifested as hysteresis of the linear thermal expansion coefficient α as well as maxima in the temperature dependences α(T ) and τ1(T), where τ1 is the characteristic thermalization time of the experimental samples. The characteristic re-orientation times of the C60 molecules and the characteristic phase transformations occurring in the experimental solutions are determined. The results of the present study are compared with the results of a similar study of the solution CH4-C60. It is concluded that tunneling rotation of the CH4 and CD4 molecules occupying interstitial positions in the fullerite C60 lattice occurs.

  6. Partitioning and solubility of C60 fullerene in lipid membranes

    Science.gov (United States)

    Rossi, G.; Barnoud, J.; Monticelli, L.

    2013-05-01

    Carbon nanoparticles (CNPs) are considered to be among the most promising nanomaterials, with applications in many different areas of technology. Most CNPs can enter both artificial lipid membranes and living cells, and are biologically active. The interaction of CNPs with lipid membranes is of great interest because biological activity requires crossing or breaking lipid membranes. Moreover, lipid bilayers have been proposed to be efficient solubilizing agents for C60 and C70 fullerenes. In this comment, we review the literature on fullerene partitioning and dispersion in lipid membranes, considering both the experimental and the simulation literature, and highlighting similarities and differences. Both experiments and simulations confirm that fullerenes partition to the membrane interior, although experimental information on the location of fullerene molecules is only qualitative. On the other hand, the fullerene dispersion state is difficult to assess experimentally, and appears to depend on the details of the methodology used for the preparation of fullerene-loaded liposomes. Although some degree of aggregation is confirmed by most experiments, the extent of the aggregation is uncertain. Large aggregates observed in the presence of lipid membranes are unlikely to be found within the membrane, as they are orders of magnitude larger than the membrane thickness. Simulations carried out so far yielded contrasting results. Both atomistic and some coarse-grained simulations indicated that fullerene dimerization in lipid membranes should be significantly less favorable than that in bulk alkanes, but the physical reasons for this are still unclear.

  7. Diffraction Symmetry in Crystalline, Close-Packed C60

    NARCIS (Netherlands)

    Fleming, R.M.; Siegrist, T.; Marsh, P.M.; Hessen, B.; Kortan, A.R.; Murphy, D.W.; Haddon, R.C.; Tycko, R.; Dabbagh, G.; Mujsce, A.M.; Kaplan, M.L.; Zahurak, S.M.

    1991-01-01

    We have grown crystals of the carbon structure C60 by sublimation. In contrast to solution-grown crystals, the sublimed crystals have long range order with no evidence of solvent inclusions. Sublimed C60 forms three dimensional, faceted crystals with a close-packed, face-centered cubic unit cell. We

  8. Inverse photoemission studies of C-60 on Au(110)

    NARCIS (Netherlands)

    Pedio, M.; Grilli, M.L.; Ottaviani, C.; Capozi, M.; Quaresima, C.; Perfetti, P.; Thiry, P.A.; Caudano, R.; Rudolf, P.

    1995-01-01

    The unoccupied states of C60 have been studied for single monolayer and multilayer coverages on Au(110) with Inverse Photoemission Spectroscopy (IPES). In agreement with previous results on C60 on gold, we find that only the first monolayer, which is chemisorbed, shows a different spectrum compared

  9. Tunneling anisotropic magnetoresistance in C60-based organic spintronic systems

    NARCIS (Netherlands)

    Wang, Kai; Sanderink, Johannes G.M.; Bolhuis, Thijs; van der Wiel, Wilfred Gerard; de Jong, Machiel Pieter

    2014-01-01

    C 60 fullerenes are interesting molecular semiconductors for spintronics since they exhibit weak spin-orbit and hyperfine interactions, which is a prerequisite for long spin lifetimes. We report spin-polarized transport in spin-valve-like structures containing ultrathin (<10 nm) C 60 layers,

  10. Bioapplication and activity of fullerenol C60(OH)24

    African Journals Online (AJOL)

    STORAGESEVER

    2008-12-29

    Dec 29, 2008 ... potential biomedical applications are restricted by their extremely poor solubility in polar solvents. One of the strategies for improving poor solubility is derivatization. Fullerenol C60(OH)24 is a water-soluble derivative of C60 with improved chemical properties and potential bioapplicability as a free radical.

  11. Growth and potential damage of human bone-derived cells cultured on fresh and aged C60/Ti films.

    Science.gov (United States)

    Kopova, Ivana; Lavrentiev, Vasily; Vacik, Jiri; Bacakova, Lucie

    2015-01-01

    Thin films of binary C60/Ti composites, with various concentrations of Ti ranging from ~ 25% to ~ 70%, were deposited on microscopic glass coverslips and were tested for their potential use in bone tissue engineering as substrates for the adhesion and growth of bone cells. The novelty of this approach lies in the combination of Ti atoms (i.e., widely used biocompatible material for the construction of stomatological and orthopedic implants) with atoms of fullerene C60, which can act as very efficient radical scavengers. However, fullerenes and their derivatives are able to generate harmful reactive oxygen species and to have cytotoxic effects. In order to stabilize C60 molecules and to prevent their possible cytotoxic effects, deposition in the compact form of Ti/C60 composites (with various Ti concentrations) was chosen. The reactivity of C60/Ti composites may change in time due to the physicochemical changes of molecules in an air atmosphere. In this study, we therefore tested the dependence between the age of C60/Ti films (from one week to one year) and the adhesion, morphology, proliferation, viability, metabolic activity and potential DNA damage to human osteosarcoma cells (lines MG-63 and U-2 OS). After 7 days of cultivation, we did not observe any negative influence of fresh or aged C60/Ti layers on cell behavior, including the DNA damage response. The presence of Ti atoms resulted in improved properties of the C60 layers, which became more suitable for cell cultivation.

  12. C60 chain phases on ZnPc/Ag(111) surfaces: Supramolecular organization driven by competing interactions.

    Science.gov (United States)

    Jin, W; Liu, Q; Dougherty, D B; Cullen, W G; Reutt-Robey, J E; Weeks, J; Robey, S W

    2015-03-14

    Serpentine chain C60 phases were observed in scanning tunneling microscopy (STM) images of C60 layers on zinc phthalocyanine (ZnPc) or pentacene covered Ag(111) and Au(111) surfaces. This low-density, quasi-one-dimensional organization contrasts starkly with the close-packed hexagonal phases observed for C60 layers on bare metal substrates. STM was employed to perform a detailed investigation of these chain structures for C60/ZnPc/Ag(111) heterolayers. Motivated by the similarity of these chain phases, and the chain and stripe organization occurring in dipole-fluid systems, we investigated a model based on competing van der Waals attractions and electrostatic repulsions between C60 molecules as an explanation for the driving force behind these monolayer phases. Density functional theory (DFT) calculations revealed significant charge transfer to C60 from the Ag(111) substrate, through the intervening ZnPc layer, inducing electrostatic interactions between C60 molecules. Molecular dynamics simulations performed with attractive van der Waals interactions plus repulsive dipole-dipole interactions reproduced the C60 chain phases with dipole magnitudes consistent with DFT calculations.

  13. Growth and Potential Damage of Human Bone-Derived Cells Cultured on Fresh and Aged C60/Ti Films

    Science.gov (United States)

    Kopova, Ivana; Lavrentiev, Vasily; Vacik, Jiri; Bacakova, Lucie

    2015-01-01

    Thin films of binary C60/Ti composites, with various concentrations of Ti ranging from ~ 25% to ~ 70%, were deposited on microscopic glass coverslips and were tested for their potential use in bone tissue engineering as substrates for the adhesion and growth of bone cells. The novelty of this approach lies in the combination of Ti atoms (i.e., widely used biocompatible material for the construction of stomatological and orthopedic implants) with atoms of fullerene C60, which can act as very efficient radical scavengers. However, fullerenes and their derivatives are able to generate harmful reactive oxygen species and to have cytotoxic effects. In order to stabilize C60 molecules and to prevent their possible cytotoxic effects, deposition in the compact form of Ti/C60 composites (with various Ti concentrations) was chosen. The reactivity of C60/Ti composites may change in time due to the physicochemical changes of molecules in an air atmosphere. In this study, we therefore tested the dependence between the age of C60/Ti films (from one week to one year) and the adhesion, morphology, proliferation, viability, metabolic activity and potential DNA damage to human osteosarcoma cells (lines MG-63 and U-2 OS). After 7 days of cultivation, we did not observe any negative influence of fresh or aged C60/Ti layers on cell behavior, including the DNA damage response. The presence of Ti atoms resulted in improved properties of the C60 layers, which became more suitable for cell cultivation. PMID:25875338

  14. Analyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking Approach.

    Science.gov (United States)

    Junaid, Muhammad; Almuqri, Eman Abdullah; Liu, Junjun; Zhang, Houjin

    2016-01-01

    Fullerene C60, a unique sphere-shaped molecule consisting of carbon, has been proved to have inhibitory effects on many diseases. However, the applications of C60 in medicine have been severely hindered by its complete insolubility in water and low solubility in almost all organic solvents. In this study, the water-soluble C60 derivatives and the C60 binding protein's structures were collected from the literature. The selected proteins fall into several groups, including acetylcholinesterase, glutamate racemase, inosine monophosphate dehydrogenase, lumazine synthase, human estrogen receptor alpha, dihydrofolate reductase and N-myristoyltransferase. The C60 derivatives were docked into the binding sites in the proteins. The binding affinities of the C60 derivatives were calculated. The bindings between proteins and their known inhibitors or native ligands were also characterized in the same way. The results show that C60 derivatives form good interactions with the binding sites of different protein targets. In many cases, the binding affinities of C60 derivatives are better than those of known inhibitors and native ligands. This study demonstrates the interaction patterns of C60 derivatives and their binding partners, which will have good impact on the fullerene-based drug discovery.

  15. Mono- and bis(pyrrolo)tetrathiafulvalene derivatives tethered to C60: synthesis, photophysical studies, and self-assembled monolayers.

    Science.gov (United States)

    Solano, Marta Vico; Della Pia, Eduardo Antonio; Jevric, Martyn; Schubert, Christina; Wang, Xintai; van der Pol, Cornelia; Kadziola, Anders; Nørgaard, Kasper; Guldi, Dirk M; Nielsen, Mogens Brøndsted; Jeppesen, Jan O

    2014-08-04

    A series of mono- (MPTTF) and bis(pyrrolo)tetrathiafulvalene (BPTTF) derivatives tethered to one or two C60 moieties was synthesized and characterized. The synthetic strategy for these dumbbell-shaped compounds was based on a 1,3-dipolar cycloaddition reaction between aldehyde-functionalized MPTTF/BPTTF derivatives, two different tailor-made amino acids, and C60. Electronic communication between the MPTTF/BPTTF units and the C60 moieties was studied by a variety of techniques including cyclic voltammetry and absorption spectroscopy. These solution-based studies indicated no observable electronic communication between the MPTTF/BPTTF units and the C60 moieties. In addition, femtosecond and nanosecond transient absorption spectroscopy revealed, rather surprisingly, that no charge transfer from the MPTTF/BPTTF units to the C60 moieties takes place on excitation of the fullerene moiety. Finally, it was shown that the MPTTF-C60 and C60-BPTTF-C60 dyad and triad molecules formed self-assembled monolayers on a Au(111) surface by anchoring to C60. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Analyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking Approach

    Science.gov (United States)

    Liu, Junjun; Zhang, Houjin

    2016-01-01

    Fullerene C60, a unique sphere-shaped molecule consisting of carbon, has been proved to have inhibitory effects on many diseases. However, the applications of C60 in medicine have been severely hindered by its complete insolubility in water and low solubility in almost all organic solvents. In this study, the water-soluble C60 derivatives and the C60 binding protein’s structures were collected from the literature. The selected proteins fall into several groups, including acetylcholinesterase, glutamate racemase, inosine monophosphate dehydrogenase, lumazine synthase, human estrogen receptor alpha, dihydrofolate reductase and N-myristoyltransferase. The C60 derivatives were docked into the binding sites in the proteins. The binding affinities of the C60 derivatives were calculated. The bindings between proteins and their known inhibitors or native ligands were also characterized in the same way. The results show that C60 derivatives form good interactions with the binding sites of different protein targets. In many cases, the binding affinities of C60 derivatives are better than those of known inhibitors and native ligands. This study demonstrates the interaction patterns of C60 derivatives and their binding partners, which will have good impact on the fullerene-based drug discovery. PMID:26829126

  17. Single Molecular Junction Study on H2 O@C60 : H2 O is "Electrostatically Isolated".

    Science.gov (United States)

    Kaneko, Satoshi; Hashikawa, Yoshifumi; Fujii, Shintaro; Murata, Yasujiro; Kiguchi, Manabu

    2017-05-19

    A water molecule exhibits characteristic properties on the basis of hydrogen bonding. In the past decade, single water molecules placed in non-hydrogen-bonding environments have attracted growing attention. To reveal the fundamental properties of a single water molecule, endohedral fullerene H2 O@C60 is an ideal and suitable model. We examined the electronic properties of H2 O@C60 by performing single-molecule measurements. The conductance of a single molecular junction based on H2 O@C60 was found to be comparable to that of empty C60 . The observed values were remarkably higher than those obtained for conventional molecular junctions due to the effective hybridization of the π-conjugated system to the metal electrode. Additionally, the results undoubtedly exclude the possibility of electrostatic contact of entrapped H2 O with the carbon wall of C60 . We finally concluded that H2 O entrapped inside a C60 cage can be regarded as an electrostatically isolated molecule. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. Experimental and theoretical determination of the magnetic susceptibility of C60 and C70

    Science.gov (United States)

    Haddon, R. C.; Schneemeyer, L. F.; Waszczak, J. V.; Glarum, S. H.; Tycko, R.; Dabbagh, G.; Kortan, A. R.; Muller, A. J.; Mujsce, A. M.; Rosseinsky, M. J.; Zahurak, S. M.; Makhija, A. V.; Thiel, F. A.; Raghavachari, K.; Cockayne, E.; Elser, V.

    1991-03-01

    THE magnetic susceptibility of C60 and the possibility of magnetic-field-induced π-electron ring currents in this carbon spheroid have been of interest since the initial experiments on carbon clusters1. If the molecule is regarded as a sphere with a radius of 3.5 Å, on which 60 electrons are free to move, the Pauling ring-current model predicts a ring-current diamagnetic susceptibility 41 times the π-electron ring-current magnetic susceptibility of benzene with the field normal to the plane of the six-membered ring2,3. London theory predicts, however, that the π-electron ring currents in C60 should be weakly paramagnetic or diamagnetic, depending on the relative bond strengths used in the calculation2,3. With the availability of macroscopic quantities of C60 (ref. 4), it is now possible to study experimentally the magnetic properties of the molecule. Here we report on such measurements. We find that the diamagnetism of C60 is small, a result that we attribute to excited-state paramagnetic contributions to the π-electron ring-current magnetic susceptibility. Thus C60 seems to be an aromatic molecule with a vanishingly small π-electron ring-current magnetic susceptibility. We have performed similar measurements on C70, which indicate an appreciable π-electron diamagnetism, consistent with theoretical calculations. We attribute the differences in magnetic properties of these two molecules to their different fractions of five-membered ring structures. The fullerenes may thus constitute a class of compounds of 'ambiguous' aromatic character, traditional measures of which will not provide an adequate classification.

  19. Photocatalytic C60-amorphous TiO2 composites prepared by atomic layer deposition

    Science.gov (United States)

    Justh, Nóra; Firkala, Tamás; László, Krisztina; Lábár, János; Szilágyi, Imre Miklós

    2017-10-01

    Nanocomposites of TiO2 and single fullerene (C60) molecule are prepared by atomic layer deposition (ALD). To create nucleation sites for the ALD reaction, the bare fullerene is functionalized by H2SO4/HNO3 treatment, which results in C60-SO3H. After a NaOH washing step the intermediate hydrolyzes into C60sbnd OH. This process and the consecutive ALD growth of TiO2 are monitored with FTIR, TG/DTA-MS, EDX, Raman, FTIR, XRD, and TEM measurements. Although the TiO2 grown by ALD at 80 and 160 °C onto fullerol is amorphous it enhances the decomposition of methyl orange under UV exposure. This study proves that amorphous TiO2 grown by low temperature ALD has photocatalytic activity, and it can be used e.g. as self-cleaning coatings also on heat sensitive substrates.

  20. Carbon fullerenes (C60s) can induce inflammatory responses in the lung of mice.

    Science.gov (United States)

    Park, Eun-Jung; Kim, Hero; Kim, Younghun; Yi, Jongheop; Choi, Kyunghee; Park, Kwangsik

    2010-04-15

    Fullerenes (C60s) occur in the environment due to natural and anthropogenic sources such as volcanic eruptions, forest fires, and the combustion of carbon-based materials. Recently, production and application of engineered C60s have also rapidly increased in diverse industrial fields and biomedicine due to C60' unique physico-chemical properties, so toxicity assessment on environmental and human health is being evaluated as a valuable work. However, data related to the toxicity of C60s have not been abundant up to now. In this study, we studied the immunotoxic mechanism and change of gene expression caused by the instillation of C60s. As a result, C60s induced an increase in sub G1 and G1 arrest in BAL cells, an increase in pro-inflammatory cytokines such as IL-1, TNF-alpha, and IL-6, and an increase of Th1 cytokines such as IL-12 and IFN-r in BAL fluid. In addition, IgE reached the maximum at 1 day after treatment in both BAL fluid and the blood, and decreased in a time-dependent manner. Gene expression of the MHC class II (H2-Eb1) molecule was stronger than that of the MHC class I (H2-T23), and an increase in T cell distribution was also observed during the experiment period. Furthermore, cell infiltration and expression of tissue damage related genes in lung tissue were constantly observed during the experiment period. Based on this, C60s may induce inflammatory responses in the lung of mice. Copyright 2010 Elsevier Inc. All rights reserved.

  1. Encapsulation of pristine fullerene C60 within block copolymer micelles through interfacial instabilities of emulsion droplets.

    Science.gov (United States)

    Li, Weikun; Zhu, Xiaoguang; Wang, Jianying; Liang, Ruijing; Li, Jingyi; Liu, Shanqin; Tu, Guoli; Zhu, Jintao

    2014-03-15

    We report a facile and versatile strategy to encapsulate pristine fullerene (C60) within spherical or wormlike block copolymer micelles through interfacial instability of emulsion droplets. C60 and amphiphilic block copolymer polystyrene-b-poly(ethylene oxide) were firstly dispersed in chloroform. The resulting solution was emulsified with aqueous sodium dodecylsulfate solution by simply shaking it. The emulsion droplets were collected in an open container and the solvent was allowed to evaporate. During solvent evaporation, the emulsion droplets became unstable and broke into tiny droplets, i.e., interfacial instabilities occurred, triggering the formation of uniform spherical micelles with encapsulated fullerenes in the micellar cores. More interestingly, fullerene addition induced a morphological transition from cylindrical micelles to string-of-vesicles and then to spherical micelles with increasing fullerene contents of 5 wt%, 10 wt%, and 30 wt%, respectively. We show that the optical properties of the confined C60 molecules can be modified by varying the quantity of fullerenes in the micelles. In addition, poly(3-hexylthiophene) (P3HT) can be co-encapsulated with C60 into the micellar cores when P3HT was dissolved in the initial polymer solution prior to emulsification. Presence of C60 in the micellar cores induced fluorescence quenching of P3HT due to photoinduced energy transfer from electron-donating P3HT to electron-accepting C60 molecules. Hybrid micelles with well-controlled structures and components can be potentially useful in the area of photodynamic therapy and photovoltaics. Copyright © 2013 Elsevier Inc. All rights reserved.

  2. Anionic coordination complexes of C60 and C70 with cyclopentadienyl and pentamethylcyclopentadienyl molybdenum dicarbonyl.

    Science.gov (United States)

    Konarev, Dmitri V; Kuzmin, Alexey V; Troyanov, Sergey I; Nakano, Yoshiaki; Khasanov, Salavat S; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N

    2015-05-28

    Crystalline anionic coordination complexes (PPN(+)){CpMo(CO)2(η(2)-C60)}(-) (), (PPN(+)){CpMo(CO)2(η(2)-C70)}(-)·0.5C6H14 () and (PPN(+)){Cp*Mo(CO)2(η(2)-C60)}(-)·C6H5CN·C6H4Cl2 () containing cyclopentadienyl (, ) and pentamethylcyclopentadienyl () molybdenum dicarbonyl η(2)-coordinated to fullerenes have been obtained by the reaction of the (PPN(+))(fullerene˙(-)) salt with the {Cp(*)Mo(CO)3(2)}2 dimers (PPN(+) is bis(triphenylphosphoranylidene)ammonium cation). The {CpMo(CO)2(η(2)-C60(70))}(-) anions contain neutral C60 and C70. The optical properties and geometry of the CpMo(CO)2 moieties in and are similar to those in (PPN(+)){CpMo(0)(CO)3}(-). The analysis of optical data for shows that η(2)-coordinated C60 molecules are more negatively charged in than in and . Complexes show weak EPR signals indicating that the major part of the samples is EPR silent and diamagnetic. Diamagnetism of the anions in is explained by the chemical bond formation between the initially paramagnetic CpMo(I)(CO)2 and (fullerene)˙(-) units. The DFT calculations for and support the diamagnetic singlet ground state for both complexes, in which the singlet-triplet energy gaps calculated at the M11/cc-pVTZ-PP/cc-pVDZ level of theory are about 1.27 and 0.95 eV, respectively. According to the calculations, C60 molecules are more negatively charged in than in and that can be explained by stronger back donation from the molybdenum moieties to fullerenes.

  3. Affine Fullerene C60 in a GS-Quasigroup

    Directory of Open Access Journals (Sweden)

    Vladimir Volenec

    2014-01-01

    Full Text Available It will be shown that the affine fullerene C60, which is defined as an affine image of buckminsterfullerene C60, can be obtained only by means of the golden section. The concept of the affine fullerene C60 will be constructed in a general GS-quasigroup using the statements about the relationships between affine regular pentagons and affine regular hexagons. The geometrical interpretation of all discovered relations in a general GS-quasigroup will be given in the GS-quasigroup C(1/2(1+5.

  4. Jahn-Teller Spectral Fingerprint in Molecular Photoemission: C60

    OpenAIRE

    Manini, Nicola; Gattari, Paolo; Tosatti, Erio

    2003-01-01

    The h_u hole spectral intensity for C60 -> C60+ molecular photoemission is calculated at finite temperature by a parameter-free Lanczos diagonalization of the electron-vibration Hamiltonian, including the full 8 H_g, 6 G_g, and 2 A_g mode couplings. The computed spectrum at 800 K is in striking agreement with gas-phase data. The energy separation of the first main shoulder from the main photoemission peak, 230 meV in C60, is shown to measure directly and rather generally the strength of the f...

  5. Jahn-Teller spectral fingerprint in molecular photoemission: c60.

    Science.gov (United States)

    Manini, Nicola; Gattari, Paolo; Tosatti, Erio

    2003-11-07

    The h(u) hole spectral intensity for C60-->C+60 molecular photoemission is calculated at finite temperature by a parameter-free Lanczos diagonalization of the electron-vibration Hamiltonian, including the full 8 H(g), 6 G(g), and 2 A(g) mode couplings. The computed spectrum at 800 K is in striking agreement with gas-phase data. The energy separation of the first main shoulder from the main photoemission peak, 230 meV in C60, is shown to measure directly and rather generally the strength of the final-state Jahn-Teller coupling.

  6. Fullerene C60 with cytoprotective and cytotoxic potential: prospects as a novel treatment agent in Dermatology?

    Science.gov (United States)

    Rondags, Angelique; Yuen, Wing Yan; Jonkman, Marcel F; Horváth, Barbara

    2017-03-01

    It is known that an excess amount of (oxygen) radicals in the skin can lead to (local cellular) oxidative stress. From one side, oxidative stress can contribute to the existence of various (inflammatory) skin diseases such as acne vulgaris and alopecia, as well as to accelerated photo-ageing of the skin. From the other side, oxidative stress could also be a wanted process for curing particular skin diseases, such as skin cancer and microbial skin infections. Therefore, novel treatment agents with the ability to scavenge or generate radicals can potentially be meaningful in the treatment of various skin diseases, especially for those diseases that have limited effective treatment options. This viewpoint essay will discuss the potential of fullerene C60 , i.e. buckminsterfullerene, derivatives as novel treatment agents in dermatology. Fullerene C60 is an all carbon molecule with a unique dual ability; fullerene C60 can act as a radical scavenger or as an oxygen radical generator. Hence, fullerene C60 derivatives offers most interesting prospects as a therapeutic protective or therapeutic toxic agent. Because of their extraordinary physicochemical properties and numerous chemical functionalization possibilities, chemists can design derivatives with a wide scope of unique properties. The experimental data, mostly from in vitro and in vivo animal studies, on the safety and therapeutic potential of fullerene C60 derivatives, in the field of dermatology will be discussed. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  7. Electrical conductivity of polyazomethine/fullerene C60 nanocomposites

    Science.gov (United States)

    Bronnikov, Sergei; Podshivalov, Aleksandr; Kostromin, Sergei; Asandulesa, Mihai; Cozan, Vasile

    2017-02-01

    We prepared the polyazomethine/fullerene C60 nanocomposites varying in C60 loading. With a broadband dielectric relaxation spectrometer, we measured their electrical conductivity σm being a sum of dc conductivity σdc and ac conductivity σac. A small C60 content (0.25 and 0.5 wt.%) was shown to decrease σdc, whereas a larger amount of C60 (2.5 wt.%) was found to increase σdc of the nanocomposite. The temperature dependences of σac were described with the Arrhenius equation, while the frequency dependences of σac were characterized with a power function. The correlated barrier hopping was accepted as the most suitable mechanism to explain the σac behavior of the nanocomposites.

  8. Paper Models for Fullerenes C60-C84.

    Science.gov (United States)

    Beaton, John M.

    1995-01-01

    Describes a system to construct paper models of all 51 of the possible fullerene isomers from C60 through C84. Provides students, teachers, and specialists with an inexpensive mechanism to follow the literature interplay on fullerene structures. (JRH)

  9. Aggregation and Deposition of C60 in Aqueous Systems

    Science.gov (United States)

    The extremely low water solubility of many fullerenes precludes aqueous solution processing for engineering applications and minimizes the potential for fullerene environmental effects in aqueous environments. However, studies have shown that C60 fullerene can form stable colloi...

  10. Formation of buckminsterfullerene (C60) in interstellar space

    National Research Council Canada - National Science Library

    Olivier Berné; A. G. G. M. Tielens

    2012-01-01

    .... Analyzing infrared observations, obtained by Spitzer and Herschel, we found that C60 is efficiently formed in the tenuous and cold environment of an interstellar cloud illuminated by strong ultraviolet (UV) radiation fields...

  11. The influence of distribution of hydroxyl groups on vibrational spectra of fullerenol C60(OH)24 isomers: DFT study.

    Science.gov (United States)

    Dawid, A; Górny, K; Gburski, Z

    2015-02-05

    The infrared and Raman spectra of C60(OH)24 molecule with uniform and non-uniform distribution of hydroxyl groups have been investigated using first principle DFT calculations at the B3LYP/6-31G(d,p) level of theory. The important features of the obtained geometries have been measured and compared to experimental results. The reference calculations of C60 molecule geometry and vibrational spectra have been made and compared to available experimental data. The striking differences of infrared spectra between C60(OH)24 molecule with uniform and non-uniform distribution of hydroxyl groups have been shown and discussed. The OH modes have been identified as the most sensitive to C60(OH)24 isomer configuration. The C-C stretching modes in the Raman spectra of the C60(OH)24 molecule have been found as a potential sensor of OH groups distribution over fullerene C60 surface. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Structure and UV-vis spectrum of C(60) fullerene in ethanol: a sequential molecular dynamics/quantum mechanics study.

    Science.gov (United States)

    Malaspina, Thaciana; Fileti, Eudes E; Rivelino, Roberto

    2007-10-18

    A molecular dynamics simulation combined with semiempirical quantum mechanics calculations has been performed to investigate the structure, dynamical, and electronic properties of pure C60 in liquid ethanol. The behavior of the fullerene alcoholic solution was obtained by using the NPT ensemble under ambient conditions, including one C60 fullerene immersed in 1000 ethanol molecules. Our analyzed center-of-mass pairwise radial distribution function indicated that, on average, there are 32, 72, 132, and 187 ethanol molecules around, respectively, the first, second, third, and fourth solvation shells of the C60 molecule. To investigate the UV-vis transition energies of C60 in the presence of ethanol, we have considered constituents of the time uncorrelated supramolecular structures of the first solvation shell, i.e., clusters of C60@{EtOH}32 types. The semiempirical calculations were performed at the intermediate neglect of differential overlap level with configuration interaction singles (INDO/CIS). Our results have pointed out that the characteristic C60 UV-vis absorbance peaks are slightly shifted to longer wavelengths, as compared to the isolated molecule. These findings are in connection with the weak donor-acceptor character of the interactions involving electron lone pairs of oxygen atoms on the solvent and the fullerene surface.

  13. Morphological phase diagrams of C60 and C70 films on graphite

    Science.gov (United States)

    Sato, Kazuma; Tanaka, Tomoyasu; Akaike, Kouki; Kanai, Kaname

    2017-10-01

    The morphologies of C60 and C70 fullerene films vacuum-deposited onto graphite at various deposition rates and grown at several temperatures were investigated using atomic force microscopy. These fullerene films on graphite are model systems of physisorption of organic molecules that likely exhibit little chemical interaction with the graphite's surface. The morphologies of C60 and C70 films grown on graphite can be understood well from growth models previously reported. Comparison of the morphological phase diagrams obtained for C60 and C70 indicate that the diffusion properties of the adsorbed molecule are key in determining the morphology of the obtained film. The low diffusion rate of C70 resulted in various film morphologies for all deposition conditions tested. Also, the obtained phase diagrams can be understood by the results of fractal dimension analysis on the C60 and C70 islands. The fundamental understanding of film growth obtained using these ideal physisorption systems will aid in understanding film growth by other molecular adsorption systems.

  14. Graphene Ink as a Conductive Templating Interlayer for Enhanced Charge Transport of C60-Based Devices.

    Science.gov (United States)

    Gonzalez Arellano, D Leonardo; Lee, Hyunbok; Secor, Ethan B; Burnett, Edmund K; Hersam, Mark C; Watkins, James J; Briseno, Alejandro L

    2016-11-02

    We demonstrate conductive templating interlayers of graphene ink, integrating the electronic and chemical properties of graphene in a solution-based process relevant for scalable manufacturing. Thin films of graphene ink are coated onto ITO, following thermal annealing, to form a percolating network used as interlayer. We employ a benchmark n-type semiconductor, C60, to study the interface of the active layer/interlayer. On bare ITO, C60 molecules form films of homogeneously distributed grains; with a graphene interlayer, a preferential orientation of C60 molecules is observed in the individual graphene plates. This leads to crystal growth favoring enhanced charge transport. We fabricate devices to characterize the electron injection and the effect of graphene on the device performance. We observe a significant increase in the current density with the interlayer. Current densities as high as ∼1 mA/cm2 and ∼70 mA/cm2 are realized for C60 deposited with the substrate at 25 °C and 150 °C, respectively.

  15. Soil microbial response to photo-degraded C60 fullerenes.

    Science.gov (United States)

    Berry, Timothy D; Clavijo, Andrea P; Zhao, Yingcan; Jafvert, Chad T; Turco, Ronald F; Filley, Timothy R

    2016-04-01

    Recent studies indicate that while unfunctionalized carbon nanomaterials (CNMs) exhibit very low decomposition rates in soils, even minor surface functionalization (e.g., as a result of photochemical weathering) may accelerate microbial decay. We present results from a C60 fullerene-soil incubation study designed to investigate the potential links between photochemical and microbial degradation of photo-irradiated C60. Irradiating aqueous (13)C-labeled C60 with solar-wavelength light resulted in a complex mixture of intermediate products with decreased aromaticity. Although addition of irradiated C60 to soil microcosms had little effect on net soil respiration, excess (13)C in the respired CO2 demonstrates that photo-irradiating C60 enhanced its degradation in soil, with ∼ 0.78% of 60 day photo-irradiated C60 mineralized. Community analysis by DGGE found that soil microbial community structure was altered and depended on the photo-treatment duration. These findings demonstrate how abiotic and biotic transformation processes can couple to influence degradation of CNMs in the natural environment. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Negative ions produced in multicharged ions and C60 collisions

    Science.gov (United States)

    Martin, S.; Salmoun, A.; Brédy, R.; Montagne, G.; Bernard, J.; Ma, X.; Chen, L.

    2011-06-01

    We have measured the differential cross-sections in F3+-C60 collisions at low velocity (v=0.18 a.u.). Using coincidence measurements between the ejected electron number and recoil ions, we have estimated the initial charge state of C60 parent ions associated with neutral outgoing projectiles to range from 4+ to 7+. We found that the formation of anions is correlated with the strong excitation of C60 (average excitation energy about 160 eV). The cross-section of the production of the anion has been found to be 25 a.u. This value is in agreement with the scenario of anion formation in two steps. In the first step, F3+ ions are neutralized by multicollision on the C60 surface. In the second step and at the exit part of the collision, the electron attachment process occurs. For the production of a stable anion, the capture of electrons on carbon must occur directly to the ground states of F-, giving many electron vacancies on C60. This process explains the observation of strong electronic and vibronic excitations of C60 leading to electron emission and multifragmentation processes.

  17. Fate of radiolabeled C60 fullerenes in aged soils.

    Science.gov (United States)

    Navarro, Divina A; Kookana, Rai S; McLaughlin, Mike J; Kirby, Jason K

    2017-02-01

    Fullerenes (e.g. C60, C70, etc.) present in soil may undergo changes in its retention with aging. In this study, the partitioning behavior of (14C)-C60 aged up to 12 weeks was investigated in biosolids-amended soil. Spiked samples were subjected to sequential partitioning using water, methanol, and toluene followed by total combustion of solids; the distribution of 14C across solvents and matrices were used to provide insights on C60 behavior. In most samples, 14C only partitioned in toluene with the remaining (non-extractable) activity detected in the solid phase. In all biosolids-amended soil samples, an increase in non-extractable 14C were observed for those exposed to light (vs dark) with the greatest difference observed in biosolids + sand samples. Possible processes that contribute to the observed 14C distribution, i.e. retention and potential transformation of C60, were discussed. Over-all, results suggest that environmental exposure to C60 and potentially transformed C60 species, as a result of their release from soils, is likely to be low. Crown Copyright © 2016. Published by Elsevier Ltd. All rights reserved.

  18. High-T C superconductivity in Cs3C60 compounds governed by local Cs-C60 Coulomb interactions

    Science.gov (United States)

    Harshman, Dale R.; Fiory, Anthony T.

    2017-04-01

    Unique among alkali-doped A 3C60 fullerene compounds, the A15 and fcc forms of Cs3C60 exhibit superconducting states varying under hydrostatic pressure with highest transition temperatures at T\\text{C}\\text{meas}   =  38.3 and 35.2 K, respectively. Herein it is argued that these two compounds under pressure represent the optimal materials of the A 3C60 family, and that the C60-associated superconductivity is mediated through Coulombic interactions with charges on the alkalis. A derivation of the interlayer Coulombic pairing model of high-T C superconductivity employing non-planar geometry is introduced, generalizing the picture of two interacting layers to an interaction between charge reservoirs located on the C60 and alkali ions. The optimal transition temperature follows the algebraic expression, T C0  =  (12.474 nm2 K)/ℓζ, where ℓ relates to the mean spacing between interacting surface charges on the C60 and ζ is the average radial distance between the C60 surface and the neighboring Cs ions. Values of T C0 for the measured cation stoichiometries of Cs3-x C60 with x  ≈  0 are found to be 38.19 and 36.88 K for the A15 and fcc forms, respectively, with the dichotomy in transition temperature reflecting the larger ζ and structural disorder in the fcc form. In the A15 form, modeled interacting charges and Coulomb potential e2/ζ are shown to agree quantitatively with findings from nuclear-spin relaxation and mid-infrared optical conductivity. In the fcc form, suppression of T\\text{C}\\text{meas} below T C0 is ascribed to native structural disorder. Phononic effects in conjunction with Coulombic pairing are discussed.

  19. Extraterrestrial Helium (He@C60) Trapped in Fullerenes in the Sudbury Impact Structure

    Science.gov (United States)

    Becker, L.; Bada, J. L.; Poreda, R. J.; Bunch, T. E.

    1997-01-01

    Fullerenes (C60 and C70) have recently been identified in a shock-produced breccia (Onaping Formation) associated with the 1.85-Ga Sudbury Impact Crater. The presence of parts-per-million levels of fullerenes in this impact structure raises interesting questions about the processes that led to the formation of fullerenes and the potential for delivery of intact organic material to the Earth by a large bolide (e.g., asteroid or comet). Two possible scenarios for the presence of fullerenes in the Sudbury impact deposits are that (1) fullerenes are synthesized within the impact plume from the C contained in the bolide; or (2) fullerenes are already present in the bolide and survived the impact event. The correlation of C and trapped noble gas atoms in meteorites is well established. Primitive meteorites contain several trapped noble gas components that have anomalous isotopic compositions, some of which may have a presolar origin. Several C-bearing phases, including SiC, graphite, and diamond, have been recognized as carriers of trapped noble gases. It has also been suggested that fullerenes (C60 and C70) might be a carrier of noble gas components in carbonaceous chondrites. Recently, fullerenes have been detected in separate samples in the Allende meteorite. Carbon-60 is large enough to enclose the noble gases He, Ne, Ar, Kr, and Xe, but it is too small to contain diatomic gases such as N2 or triatomic gases such as CO2. Recent experimental work has demonstrated that noble gases of a specific isotopic composition can be introduced into synthetic fullerenes at high temperatures and pressures; these encapsulated gases can then be released by the breaking of one or more C bonds during step-heating under vacuum. These thermal-release patterns for He encapsulated within the C60 molecule (He@C60) are similar to the patterns for acid residues of carbonaceous chondrites, suggesting that fullerenes could be an additional carrier of trapped noble gases in acid residues of

  20. Pressure- and temperature-induced transformations in crystalline polymers of C60

    Science.gov (United States)

    Meletov, K. P.; Kourouklis, G. A.

    2012-10-01

    The great advantage of the C60 molecule is its potential for polymerization, due to which the molecule can be the building block of new all carbon materials. In addition, it contains, both sp 2 and sp 3 hybridized carbon atoms, which allows synthesizing new carbon materials with desired physicochemical properties using both types of carbon bonding. The one- and two-dimensional polymeric phases of C60 are prototype materials of this sort. Their properties, especially polymerization under pressure and room temperature via covalent bonding between molecules belonging to adjacent polymeric chains or polymeric layers, can be used for further development of new materials. The present review focuses on the study of the pressure-induced polymerization and thermodynamic stability of these materials and their recovered new phases by in-situ high-pressure Raman and X-ray diffraction studies. The phonon spectra show that the fullerene molecular cage in the high-pressure phases is preserved, while these polymers decompose under heat treatment into the initial fullerene C60 monomer.

  1. Single electron transfer promoted photoaddition reactions of α-trimethylsilyl substituted secondary N-alkylamines with fullerene C60.

    Science.gov (United States)

    Jeong, Ho Cheol; Lim, Suk Hyun; Cho, Dae Won; Kim, Sung Hong; Mariano, Patrick S

    2016-11-08

    Single electron transfer (SET) promoted photoaddition reactions of secondary N-α-trimethylsilyl-N-alkylamines to C60 were explored to gain a deeper understanding of the mechanistic pathways followed and to expand the library of novel types of organofullerenes that can be generated using this approach. The results show that photoreactions of 10% EtOH-toluene solutions containing C60 and N-α-trimethylsilyl-N-alkylamines produce either aminomethyl-1,2-dihydrofullerenes or symmetric fulleropyrrolidines as major products depending on the nature of alkyl substituents. In contrast, photoreactions of 10% EtOH-ODCB solutions of these amines with C60 mainly lead to the formation of symmetric fulleropyrrolidines. Based on the analysis of product distributions and the results of earlier studies, two feasible mechanistic pathways are proposed for these processes. One route is initiated by SET from the amine substrates to the triplet-excited state of C60 to form the corresponding aminium radicals and C60 anion radicals. EtOH-promoted desilylation of the aminium radicals then takes place to produce aminomethyl radicals which can either add to C60 or couple with the C60 radical anions to form respective radicals or anion precursors of aminomethyl-1,2-dihydrofullerene products. The competing pathway leading to the generation of symmetric fulleropyrrolidines also involves the formation of aminomethyl radicals by using the sequential SET-desilylation process. In this route, the aminomethyl radicals are oxidized by SET to C60 to form iminium ions, which are then transformed to azomethine ylides by a pathway involving a second molecule of the secondary amine. Dipolar cycloaddition of the azomethine ylides to C60 forms the symmetric fulleropyrrolidine cycloadducts. Importantly, the observation that symmetric fulleropyrrolidines are the sole products formed in photoreactions between N-α-trimethylsilyl-N-alkylamines and C60 in 10% EtOH-ODCB has synthetic significance.

  2. Radial vibrations of a sodium ion inside icosahedral C60

    Science.gov (United States)

    Ballester, J. L.; Dunlap, B. I.

    1992-01-01

    The very high symmetry of icosahedral C60 suggests that, as a first approximation, an atom trapped inside C60 would be subject to a potential that is radially symmetric about the center. All-electron local-density-functional calculations of the total energy of a sodium ion as a function of radial displacement from the center along the fivefold axis of C60 serve to refine such a radial potential. In particular, the calculations suggest studying potentials that have minima displaced from the center. An analytic functional form for a radial potential having a positive cusp at the origin is proposed, and the s-wave radial solutions of the corresponding Schroedinger equation are examined.

  3. On the nature of electron correlation in C60

    Science.gov (United States)

    Stück, David; Baker, Thomas A.; Zimmerman, Paul; Kurlancheek, Westin; Head-Gordon, Martin

    2011-11-01

    The ground state restricted Hartree Fock (RHF) wave function of C60 is found to be unstable with respect to spin symmetry breaking, and further minimization leads to a significantly spin contaminated unrestricted Hartree Fock (UHF) solution ( = 7.5, 9.6 for singlet and triplet, respectively). The nature of the symmetry breaking in {C_{60}} relative to the radicaloid fullerene, {C_{36}}, is assessed by energy lowering of the UHF solution, , and the unpaired electron number. We conclude that the high value of each of these measures in {C_{60}} is not attributable to strong correlation behavior as is the case for {C_{36}}. Instead, their origin is from the collective effect of relatively weak, global correlations present in the π space of both fullerenes. Second order perturbation (MP2) calculations of the singlet triplet gap are significantly more accurate with RHF orbitals than UHF orbitals, while orbital optimized opposite spin second order correlation (O2) performs even better.

  4. A search for C60 in carbonaceous chondrites

    Science.gov (United States)

    De Vries, M. S.; Reihs, K.; Wendt, H. R.; Golden, W. G.; Hunziker, H. E.; Fleming, R.; Peterson, E.; Chang, S.

    1993-01-01

    Analysis of interior samples of the Murchison meteorite by two routes yielded an upper limit of 2 ppb for its C60 content, as compared to parts per million levels for individual polycyclic aromatic hydrocarbons (PAHs ). Provided the samples contain an interstellar component, which is probable since Murchison hydrocarbons contain excess deuterium, this result argues against the ubiquitous presence of C60 in the interstellar medium. A possible explanation for the absence of C60 was found in experiments showing how PAHs replace fullerenes as stable end products when hydrogen is present during carbon condensation. As a secondary result we found high molecular weight PAHs in the Murchison and Allende meteorites. Coronene and its methyl derivatives are especially interesting since features in the coronene spectrum have been shown to match some of the unidentified interstellar infrared emission bands.

  5. Possible Mechanisms of Fullerene C60 Antioxidant Action

    Directory of Open Access Journals (Sweden)

    V. A. Chistyakov

    2013-01-01

    Full Text Available Novel mechanism of antioxidant activity of buckminsterfullerene C60 based on protons absorbing and mild uncoupling of mitochondrial respiration and phosphorylation was postulated. In the present study we confirm this hypothesis using computer modeling based on Density Functional Theory. Fullerene's geroprotective activity is sufficiently higher than those of the most powerful reactive oxygen species scavengers. We propose here that C60 has an ability to acquire positive charge by absorbing inside several protons and this complex could penetrate into mitochondria. Such a process allows for mild uncoupling of respiration and phosphorylation. This, in turn, leads to the decrease in ROS production.

  6. AC-photoconductivity measurement of C60 epitaxial film

    Energy Technology Data Exchange (ETDEWEB)

    Ohgami, T.; Shimada, Y.; Kubota, H.; Tanaka, H.; Matsuzaki, S.; Nagata, M. [Kumamoto Univ. (Japan). Dept. of Electr. Eng. and Comput. Sci.

    1997-08-01

    Band gap structure of C60 film coated by Au electrode is reported according to the AC-photoconductivity spectra. Applying bias voltage through the Au electrodes has verified Schottky barrier height of about 2 V. The spectra of the phase indicate that band gap has 1.85 eV at 300 K. With decreasing temperature, the magnitude of the gap expands to 1.91 eV at around 250 K corresponding to the structure change of C60 crystal. (orig.). 7 refs.

  7. DC Characterisation of C60 Whiskers and Nanowhiskers

    DEFF Research Database (Denmark)

    Larsson, Michael; Kjelstrup-Hansen, Jakob; Lucyszyn, Stepan

    2007-01-01

    on C60 whiskers and nanowhiskers with diameters in the range 650 nm to 1.3 mm are reported for the first time. Samples are attached to pre-patterned planar and raised electrodes using FIB-deposited tungsten. A low resistivity of 3 Wcm is measured in air, on a C60 whisker having a diameter of 650 nm......-invasive electrical connections with samples. Preliminary results of such trials are presented, indicating it to be a feasible alternative to the use of deposited electrodes....

  8. C60 single crystal films on GaAs/InAs(001) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Xue Qikun [Tohoku Univ., Sendai (Japan). Inst. for Materials Research; Ogino, T. [Tohoku Univ., Sendai (Japan). Inst. for Materials Research; Hasegawa, Y. [Tohoku Univ., Sendai (Japan). Inst. for Materials Research; Hashizume, T. [Hitachi Ltd., Saitama (Japan). Advanced Research Lab.; Shinohara, H. [Nagoya Univ. (Japan). Dept. of Chemistry; Sakurai, T. [Tohoku Univ., Sendai (Japan). Inst. for Materials Research

    1996-10-30

    In this paper, we report a scanning tunnelling microscopy study of C60 thin film growth on the GaAs(001) As-rich 2 x 6 and InAs(001) In-rich 4 x 2 surfaces prepared by molecular beam epitaxy. On the 2 x 6-As surface, the corrugated potential of the 2 x 6 substrate forces the first monolayer structure to be strongly modified resulting in formation of a `double-chain` commensurate structure. C60-substrate interaction, however, is limited to 2-3 monolayers at the interface and the competing intermolecular interaction governs the 3-dimensional growth of multiple-layer C60 FCC crystalline film on the InAs(001). In 4 x 2 surface, the C60 molecule is very mobile even at room temperature. The intermolecular interaction is significant and overcomes the substrate corrugated potential, and 2-dimensional islands with quasi-hexagonal close-packing form even at submonolayer coverage. (orig.)

  9. Initial growth mode, nanostructure, and molecular stacking of a ZnPc:C60 bulk heterojunction

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Hyo Jung; Kim, Ji Whan; Kim, Jang-Joo [Department of Materials Science and Engineering and OLED Center, Seoul National University, Seoul (Korea, Republic of); Lee, Hyun Hwi [Pohang Accelerator Laboratory, POSTECH, Pohang, Gyungbuk (Korea, Republic of); Lee, Byeongdu [X-ray Science Division, Argonne National Laboratory, Argonne, IL (United States)

    2012-10-23

    The initial growth modes of ZnPc films is examined, revealing the previously undescribed nanoscale crystal structure evolution and the nanograins of the ZnPc:C60 mixed layers in the thin films. Initially, the ZnPc molecules are stacked in the preferred {gamma}(200) configuration, similar to the structures of CuPc. The ZnPc thin film growth display 2D planar to 3D island growth after the initial compressive strain had relaxed in films 7-8 MLs thick. 3D island formation decreases the prevalence of the preferred ordering in the {gamma}(200) crystals. The ZnPc films consist of randomly distributed ellipsoid nanograins during the initial growth stages. The ellipsoid nanograins transition to an ordered state later in the growth process. Insertion of C60 changes the preferred molecular stacking of ZnPc, and {beta}(100) forms in the ZnPc:C60 layers fabricated at room temperature, which is usually observed at high annealing temperatures (200 C) in a single ZnPc film. The ellipsoid ZnPc nanograins also retain their shapes in the ZnPc:C60 mixed layers. The formation of {beta}(100) and the presence of ellipsoid nanograins in the mixed layer are related to improvements relative to planar devices in the organic photovoltaic device performance. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. Density functional calculation of superatomic molecular orbitals in C60: First truly converged results on a real grid mesh

    Science.gov (United States)

    Drake, Kyle; Bonacum, Jason; Zhang, Guo-Ping

    2014-03-01

    The molecular structure of Buckminster fullerene (C60) allows for electron delocalization in all of the pi-bonding electrons of the molecule. This coupled with the symmetry of the molecule allows for the formation of super-atomic molecular orbitals (SAMOs) similar to those observed in aluminum clusters. The SAMOs behave as if the molecule that they belong to is a single atom. We compute the eigenstates of C60 compulationally using density functional theory (DFT) and a grid mesh. Using larger radii also allows us to accurately describe SAMOs and test the convergence of our data. The results are interesting because for the first time, we can show the true converged super atomic orbitals in C60. Indiana State University SURE Program, Department of Energy, Indiana State University Department of Physics, and Indiana State University Center for Student Creativity and Research.

  11. Detection of C60 and C70 in a young planetary nebula.

    Science.gov (United States)

    Cami, Jan; Bernard-Salas, Jeronimo; Peeters, Els; Malek, Sarah Elizabeth

    2010-09-03

    In recent decades, a number of molecules and diverse dust features have been identified by astronomical observations in various environments. Most of the dust that determines the physical and chemical characteristics of the interstellar medium is formed in the outflows of asymptotic giant branch stars and is further processed when these objects become planetary nebulae. We studied the environment of Tc 1, a peculiar planetary nebula whose infrared spectrum shows emission from cold and neutral C60 and C70. The two molecules amount to a few percent of the available cosmic carbon in this region. This finding indicates that if the conditions are right, fullerenes can and do form efficiently in space.

  12. Synthesis of metal C60 polymer by electrosis; Denkaiho ni yoru kinzoku C{sub 60} polymer no gosei

    Energy Technology Data Exchange (ETDEWEB)

    Endo, H.; Yamamoto, H. [Nihon Univ., Tokyo (Japan)

    1998-07-01

    We tried to synthesize a new class of MC60 compounds with M=Rb, Sr and Y by an electrolysis process from solution. Two kinds of solution, 1.5mmol/1-C60 Toluene and 0.1mol/1-M(ClO4)x (x=1, M=Rb; x=2, M=Sr; x=3, M=Y) N,N-Dimethylformamide, were filled in the cathode cell and the anode cell, respectively. An ion exchange membrane separated the solution. Electrochemical properties were measured for the electrolyte solution. A black film was deposited on a silver cathode plate after the electrolysis. Raman spectra revealed that C60 molecules existed and were polymerized in the films. Characteristic shape of particles were observed in the obtained film. The coexistence of both C60 and metal was confirmed in the particles by an energy dispersive x-ray spectrometer. The film was crystallized after a post annealing at 160degC in a vacuum. The film slowly cooled after the annealing had a polymeric body-centered orthorhombic M1C60 phase, while the rapidly cooled film revealed a face centered cubic phase. The polymeric Sr1C60 and Y1C60 were new materials obtained in this work, though the polymeric Rb1C60 has been well known. 16 refs., 11 figs.

  13. VUV spectroscopic investigation of HTSC and C60 materials

    Energy Technology Data Exchange (ETDEWEB)

    Stankevitch, V.G. (Russian Research Center ' ' Kurchatov Inst.' ' , Moscow (Russian Federation))

    1994-11-01

    Experimental confirmation of the existence of intrinsic luminescence in HTSCs and solid C60 is presented. Models of luminescence centers, including the self-trapped excitons formation, are proposed. We conclude, that luminescence methods are fruitful and helpful to obtain additional information on the electronic structure and its excited states. (orig.).

  14. [Fullerenes C60, antiamyloid action, the brain and cognitive processes].

    Science.gov (United States)

    Podol'skiĭ, I Ia; Poddubnaia, Z A; Godukhin, O V

    2010-01-01

    A short review of investigations along a new line: the antiamyloid action of fullerenes C60 and correction of disturbed cognitive processes is presented. The prospects for the development of drugs based on fullerenes acting on the key molecular mechanisms at the early stage of Alzheimer's disease are discussed.

  15. Electrical conductivity of nanostructured and C60-modified aluminum

    NARCIS (Netherlands)

    Zameshin, Andrey; Popov, M.; Medvedev, Viacheslav; Perfilov, S.; Lomakin, R.; Buga, S.; Denisov, V.; Kirichenko, A.; Skryleva, E.; Tatyanin, E.; Aksenenkov, V.; Blank, V.

    2012-01-01

    In this paper, we study the electrical conductivity of nanostructured C60-modified aluminum, and the possibility of optimizing its electrical and mechanical properties. The model proposed allows estimating the electrical conductivity of the material at low surface filling factor. A number of samples

  16. Superconductivity at 28 K in RbxC60

    NARCIS (Netherlands)

    Rosseinsky, M.J.; Ramirez, A.P.; Glarum, S.H.; Murphy, D.W.; Haddon, R.C.; Hebard, A.F.; Palstra, T.T.M.; Kartan, A.R.; Zahurak, S.M.; Makhija, A.V.

    1991-01-01

    Meissner-effect and microwave-absorption measurements on bulk samples show that RbxC60 is superconducting with a maximum transition temperature of 28 K. This is a 10-K (60%) increase over the K-doped material. Only Ba0.6K0.4BiO3 and the cuprate superconductors have higher transition temperatures.

  17. Preparation of photovoltaic cells from sexithiophene-C-60 blends

    NARCIS (Netherlands)

    Veenstra, SC; Malliaras, GG; Brouwer, HJ; Esselink, FJ; Krasnikov, VV; vanHutten, PF; Wildeman, J; Jonkman, HT; Sawatzky, GA; Hadziioannou, G; Mohlmann, GR

    1996-01-01

    Large photovoltaic responses have been recently observed in devices based on conjugated polymer-C-60 blends. Their enhanced performance, which relies on the formation of a bicontinuous network of donor-acceptor heterojunctions, is very sensitive to the morphology of the blend. In this paper, we

  18. Trapping and proliferation of target cells on C60 fullerene nano fibres

    Directory of Open Access Journals (Sweden)

    Seiki Iwai

    2017-08-01

    Full Text Available The ratio of the surface area to the volume of materials increases in inverse proportion to their size and therefore the surface area of nanostructures and nanomaterials is extremely large compared to that of macroscopic materials of the same volume, thanks to which it is supposed that chemical and biochemical reactions may be greatly enhanced and target molecules and cells may be efficiently trapped on the surface of nanomaterials. It is well known that C60 molecules are stable both physically and chemically and the affinity of C60 molecules with biomolecules is rather high. Here, we synthesise fibres composed of C60 and sulphur and immobilise the surface of the fibres with the primary antibody; i.e., epithelial cell adhesion molecules (anti-EpCAM, to trap target cells. The primary antibody is evenly immobilised on the fibres confirmed by a fluorescent secondary antibody attached to the primary one and then TE2 esophageal and DLD-1 colon cancer cells are successfully trapped by the primary antibody immobilised on the fibres thanks to its high affinity with TE2 and DLD-1 cells, whereas few IM9 B lymphoblast cells are captured on the fibres since the affinity of the primary antibody with IM9 cells is extremely low. Furthermore, those cells trapped by the primary antibody immobilised on the fibres proliferate faster than native cells thanks to the primary antibody acting as a growth factor. The present result suggests that different types of cells can be trapped and grown on nano fibres by immobilising appropriate antibody molecules on the surface of the fibres. Even an extremely small number of cells in sample fluids may be analysed and characterised for the detection of diseases such as cancer in the early stage by trapping and proliferating target cells on the fibres.

  19. Trapping and proliferation of target cells on C60 fullerene nano fibres.

    Science.gov (United States)

    Iwai, Seiki; Kurosu, Shunji; Sasaki, Hideki; Kato, Kazunori; Maekawa, Toru

    2017-08-01

    The ratio of the surface area to the volume of materials increases in inverse proportion to their size and therefore the surface area of nanostructures and nanomaterials is extremely large compared to that of macroscopic materials of the same volume, thanks to which it is supposed that chemical and biochemical reactions may be greatly enhanced and target molecules and cells may be efficiently trapped on the surface of nanomaterials. It is well known that C60 molecules are stable both physically and chemically and the affinity of C60 molecules with biomolecules is rather high. Here, we synthesise fibres composed of C60 and sulphur and immobilise the surface of the fibres with the primary antibody; i.e., epithelial cell adhesion molecules (anti-EpCAM), to trap target cells. The primary antibody is evenly immobilised on the fibres confirmed by a fluorescent secondary antibody attached to the primary one and then TE2 esophageal and DLD-1 colon cancer cells are successfully trapped by the primary antibody immobilised on the fibres thanks to its high affinity with TE2 and DLD-1 cells, whereas few IM9 B lymphoblast cells are captured on the fibres since the affinity of the primary antibody with IM9 cells is extremely low. Furthermore, those cells trapped by the primary antibody immobilised on the fibres proliferate faster than native cells thanks to the primary antibody acting as a growth factor. The present result suggests that different types of cells can be trapped and grown on nano fibres by immobilising appropriate antibody molecules on the surface of the fibres. Even an extremely small number of cells in sample fluids may be analysed and characterised for the detection of diseases such as cancer in the early stage by trapping and proliferating target cells on the fibres.

  20. Silver nanoparticles sensitized C60(Ag@C60) as efficient electrocatalysts for hydrazine oxidation: Implication for hydrogen generation reaction

    Science.gov (United States)

    Narwade, Shankar S.; Mulik, Balaji B.; Mali, Shivsharan M.; Sathe, Bhaskar R.

    2017-02-01

    Herein, we report the synthesis of silver nanoparticles (Ag NPs; 10 ± 0.5 nm) sensitized Fullerene (C60; 15 ±2 nm) nanocatalysts (Ag@C60) for the first time showing efficient electroatalytic activity for the oxidation of hydrazine demonstrating activity comparable to that of Pt in acidic, neutral and basic media. The performance is comparable with the best available electrocatalytic system and plays a vital role in the overall hydrogen generation reactions from hydrazine as a one of the fuel cell reaction. The materials are synthesized by a simple and scalable synthetic route involving acid functionalization of C60 followed by chemical reduction of Ag+ ions in ethylene glycol at high temperature. The distributation of Silver nanoparticles (Ag NPs) (morphological information) on C60, bonding, its crystal structure, along with activity towards hydrazine oxidation (electrocatalytic) is studied using TEM, XRD, UV-vis, XPS, FTIR and electrochemical (cyclic voltammetry) studies, respectively. The observed efficient electrocatalytic activity of the as-synthesized electrode is attributed to the co-operative response and associated structural defects due to their oxidative functionalization along with thier cooperative functioning at nanodimensions.

  1. Crystallinity of the epitaxial heterojunction of C60 on single crystal pentacene

    Science.gov (United States)

    Tsuruta, Ryohei; Mizuno, Yuta; Hosokai, Takuya; Koganezawa, Tomoyuki; Ishii, Hisao; Nakayama, Yasuo

    2017-06-01

    The structure of pn heterojunctions is an important subject in the field of organic semiconductor devices. In this work, the crystallinity of an epitaxial pn heterojunction of C60 on single crystal pentacene is investigated by non-contact mode atomic force microscopy and high-resolution grazing incidence x-ray diffraction. Analysis shows that the C60 molecules assemble into grains consisting of single crystallites on the pentacene single crystal surface. The in-plane mean crystallite size exceeds 0.1 μm, which is at least five time larger than the size of crystallites deposited onto polycrystalline pentacene thin films grown on SiO2. The results indicate that improvement in the crystal quality of the underlying molecular substrate leads to drastic promotion of the crystallinity at the organic semiconductor heterojunction.

  2. Polarons in endohedral Li+@C60- dimers and in 1D and 2D crystals

    Science.gov (United States)

    Kawazoe, Yoshiyuki; Belosludov, Vladimir R.; Zhdanov, Ravil K.; Belosludov, Rodion V.

    2017-10-01

    The electron charge distribution and polaron formation on the carbon sites of dimer clusters Li+@C60- and of 1D or 2D Li+@C60- periodic systems are studied with the use of the generalized Su-Schrieffer-Heeger model with respect to the intermolecular and intramolecular degrees of freedom. The charge distributions over the molecular surface and Jahn-Teller bond distortions of carbon atoms are calculated using the self-consistent iterative methods. Polarons formed in periodic 1D and 2D systems (chains and planar layers) as well as in dimer cluster system are examined. In the periodic systems polaron formation may be described by the cooperative Jahn-Teller effect. Orientation of the polarons on the molecule surface depends on the doping of the system, moreover, electron doping changes the energy levels in the system.

  3. Isotope effect in superconducting Rb3C60

    Science.gov (United States)

    Ramirez, A. P.; Kortan, A. R.; Rosseinsky, M. J.; Duclos, S. J.; Mujsce, A. M.; Haddon, R. C.; Murphy, D. W.; Makhija, A. V.; Zahurak, S. M.; Lyons, K. B.

    1992-02-01

    The effect of isotopic substitution of C-13 for C-12 in Rb2C60 on both Tc and their high-energy intramolecular phonon modes as probed by Raman scattering is reported. It is found that the Raman A(g) and H9(g) modes near 1450/cm shift by 85 percent of the expected amount, consistent with the mass spectrum of the samples. It is also found that Tc shifts by 75 +/- 10 percent of that expected for alpha = 0.5, i.e., alpha = 0.37 +/- 0.05. This constitutes strong evidence that superconductivity in Rb3C60 is driven primarily by phonon-mediated pairing involving carbon vibrations, but with significant Coulomb interaction effects.

  4. C60 fullerene derivatized nanoparticles and their application to therapeutics.

    Science.gov (United States)

    Lin, Chun-Mao; Lu, Tan-Yi

    2012-06-01

    Fullerenes can be formed into many new materials and devices. They have a wide range of applications in medicine, electronics, biomaterials, and energy production. An overview of the nanostructure and the physical and chemical characteristics of fullerene-drug derivatives is given. The biological behavior of fullerene derivatives shows their potential to medical application fields because C(60) is rapidly absorbed by tissues and is excreted through urinary tract and enterons, which reveals low toxicity in vitro and in vivo studies. Nanomedicine has become one of the most promising areas of nanotechnology, while many have claimed its therapeutic use against cancer, human immunodeficiency virus (HIV), and neurodegenerative disorders. Water-soluble C(60) fullerene derivatives that come from chemical modification largely enhance the biological efficacy. The blood-brain barrier (BBB) is a physical barrier composed of endothelial tight junctions that restrict the paracellular permeability. A major challenge facing neuropharmacology is to find compounds that can be delivered into the brain through the bloodstream. Fullerene C(60) was demonstratively able to cross the BBB by hybridizing a biologically active moiety dyad, which provides a promising clue as a pharmacological therapy of neural disorders.

  5. Synthesis and Characterization of Fullerene Nanowhiskers by Liquid-Liquid Interfacial Precipitation: Influence of C60 Solubility

    Directory of Open Access Journals (Sweden)

    Marappan Sathish

    2012-03-01

    Full Text Available Fullerene nanowhiskers (FNWs composed of C60 fullerene molecules were prepared using the liquid–liquid interfacial precipitation (LLIP method in the carbon-disulfide (CS2 and isopropyl alcohol (IPA system. The electron microscopic images reveal the formation of non-tubular FNWs. The X-ray diffraction (XRD pattern studies indicate the presence of fcc crystalline structure and unusual triclinic structure in the FNWs. The selected area electron diffraction pattern (SAED analysis demonstrates the existence of triclinic and electron beam assisted fcc to tetragonal crystalline phase transformation. The formation of triclinic structure might be validated due to the partial polymerization of FNWs at C60 saturated CS2-IPA interface. The high solubility of C60 in CS2 solvent system results in partial polymerization of FNWs. The polymerization of fullerene molecules in the FNWs has been further confirmed using Raman spectroscopy.

  6. Strong spin-filtering and spin-valve effects in a molecular V–C60–V contact

    Directory of Open Access Journals (Sweden)

    Mohammad Koleini

    2012-08-01

    Full Text Available Motivated by the recent achievements in the manipulation of C60 molecules in STM experiments, we study theoretically the structure and electronic properties of a C60 molecule in an STM tunneljunction with a magnetic tip and magnetic adatom on a Cu(111 surface using first-principles calculations. For the case of a vanadium tip/adatom, we demonstrate how spin coupling between the magnetic V atoms, mediated by the C60, can be observed in the electronic transport, which display a strong spin-filtering effect, allowing mainly majority-spin electrons to pass (>95%. Moreover, we find a significant change in the conductance between parallel and anti-parallel spin polarizations in the junction (86% which suggests that STM experiments should be able to characterize the magnetism and spin coupling for these systems.

  7. On the Binding Strength Sequence for Nucleic Acid Bases and C60 with Density Functional and Dispersion-corrected Density Functional Theories: Whether C60 could protect nucleic acid bases from radiation-induced damage?

    Science.gov (United States)

    Sun, Wenming; Bu, Yuxiang; Wang, Yixuan

    2011-01-01

    The major objective of this paper is to address a controversial binding sequence between nucleic acid bases (NABs) and C60 by investigating adsorptions of NABs and their cations on C60 fullerene with a variety of density functional theories including two novel hybrid meta-GGA functionals, M05-2x and M06-2x, as well as a dispersion-corrected density functional, PBE-D. The M05-2x/6-311++G** provides the same binding sequence as previously reported, guanine(G) > cytosine(C) > adenine (A) > thymine (T); however, M06-2x switches the binding strengths of A and C, and PBE-D eventually results in the following sequence, G>A>T>C, which is the same as the widely accepted hierarchy for the stacking of NABs on other carbon nanomaterials such as single-walled carbon nanotube and graphite. The results indicate that the questionable relative binding strength is due to insufficient electron correlation treatment with the M05-2x or even the M06-2x method. The binding energy of G@C60 obtained with the M06-2x/6-311++G(d,p) and the PBE-D/cc-pVDZ is −7.10 and −8.07 kcal/mol, respectively, and the latter is only slightly weaker than that predicted by the MP2/6-31G(d,p) (−8.10kca/mol). Thus, the PDE-D performs better than the M06-2x for the observed NAB@C60 π-stacked complexes. To discuss whether C60 could prevent NABs from radiation-induced damage, ionization potentials of NABs and C60, and frontier molecular orbitals of the complexes NABs@C60 and (NABs@C60)+ are also extensively investigated. These results revealed that when an electron escapes from the complexes, a hole was preferentially created in C60 for T and C complexes, while for G and A the hole delocalizes over the entire complex, rather than a localization on the C60 moiety. The interesting finding might open a new strategy for protecting DNA from radiation-induced damage and offer a new idea for designing C60-based antiradiation drugs. PMID:21625361

  8. Electronic Correlations, Jahn-Teller Distortions and Mott Transition to Superconductivity in Alkali-C60 Compounds

    Directory of Open Access Journals (Sweden)

    Alloul H.

    2012-03-01

    Full Text Available The discovery in 1991 of high temperature superconductivity (SC in A3C60 compounds, where A is an alkali ion, has been rapidly ascribed to a BCS mechanism, in which the pairing is mediated by on ball optical phonon modes. While this has lead to consider that electronic correlations were not important in these compounds, further studies of various AnC60 with n=1, 2, 4 allowed to evidence that their electronic properties cannot be explained by a simple progressive band filling of the C60 six-fold degenerate t1u molecular level. This could only be ascribed to the simultaneous influence of electron correlations and Jahn-Teller Distortions (JTD of the C60 ball, which energetically favour evenly charged C60 molecules. This is underlined by the recent discovery of two expanded fulleride Cs3C60 isomeric phases which are Mott insulators at ambient pressure. Both phases undergo a pressure induced first order Mott transition to SC with a (p, T phase diagram displaying a dome shaped SC, a common situation encountered nowadays in correlated electron systems. NMR experiments allowed us to study the magnetic properties of the Mott phases and to evidence clear deviations from BCS expectations near the Mott transition. So, although SC involves an electron-phonon mechanism, the incidence of electron correlations has an importance on the electronic properties, as had been anticipated from DMFT calculations.

  9. Organic field effect transistor composed by fullerene C60 and heterojunctions

    Science.gov (United States)

    Vasconcelos, Railson C.; Aleixo, Vicente F. P.; Del Nero, Jordan

    2017-02-01

    We present a study of the complex electronic behavior of a fullerene (C60) molecule attached to six leads (heterojunctions), which works as a three-dimension rectifier. In addition, we confirmed that the fullerene works not only as an electron donor, but also as barrier and transport channel to electrons through the molecule. Moreover, when the phenylpropanodinilla (PPP) lead is orthogonally subjected to bias voltage, the charge distribution and the current displays regions of saturation and resonance similar to semiconductor devices. In order to understand the electronic transport in the molecule, we applied non-equilibrium green function (NEGF) method and performed Fowler-Nordheim (FN) and Millikan-Lauritsen (ML) analyses. The ML curves proved to be sufficient to describe the FN characteristics. In this work, we report the theoretical design for electronic transport of a 3D device (6-terminal).

  10. Hydrodynamic model of the collective electron resonances in C60 fullerene

    Science.gov (United States)

    Gildenburtg, V. B.; Pavlichenko, I. A.

    2017-08-01

    The polarization-response spectrum of the fullerene C60 modeled as a homogeneous spherical plasma shell is calculated in the framework of the hydrodynamic approach, allowing for the spatial dispersion caused by the Fermi-distributed valence electrons. The dipole eigenoscillation spectrum of the shell is found to contain a series of plasmons distinguished by the frequency and the radial structure. The first two of them (whose structures for C60 are the subject of discussion up to now) pass to the lower and higher surface plasmons of the plasma shell if its thickness is much larger than the Tomas-Fermi length. However, under parameter values corresponding to the C60 molecule, when these lengths are of the same order, both these plasmons (providing the main contribution to the fullerene absorption spectrum) are found to be actually volume ones in their spatial structure, and the frequency of the higher of them becomes larger than the plasma frequency (as with all the higher volume plasmons). The resonance curve of the fullerene absorption cross-section calculated on the basis of the developed model with allowance for the surface losses caused by the reflection of electrons at the shell boundaries agrees well with the experimental data.

  11. Energy level alignment at C60/DTDCTB/PEDOT:PSS interfaces in organic photovoltaics

    Science.gov (United States)

    Yoo, Jisu; Jung, Kwanwook; Jeong, Junkyeong; Hyun, Gyeongho; Lee, Hyunbok; Yi, Yeonjin

    2017-04-01

    The electronic structure of a narrow band gap small molecule ditolylaminothienyl-benzothiadiazole-dicyanovinylene (DTDCTB), possessing a donor-acceptor-acceptor configuration, was investigated with regard to its application as an efficient donor material in organic photovoltaics (OPVs). The interfacial orbital alignment of C60/DTDCTB/poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) was determined using in situ ultraviolet photoelectron and inverse photoelectron spectroscopic methods. The ionization energy and electron affinity values of DTDCTB were measured to be 5.27 eV and 3.65 eV, respectively, and thus a very small transport gap of 1.62 eV was evaluated. Large band bending of DTDCTB on PEDOT:PSS was observed, resulting in a low hole extraction barrier. Additionally, the photovoltaic gap between the highest occupied molecular orbital level of the DTDCTB donor and the lowest unoccupied molecular orbital level of the C60 acceptor was estimated to be 1.30 eV, which is known to be the theoretical maximum open-circuit voltage in OPVs employing the C60/DTDCTB active layer. The unique electronic structures of DTDCTB contributed toward the recently reported excellent power conversion efficiencies of OPVs containing a DTDCTB donor material.

  12. Mechanical oscillatory behavior of a C60 fullerene tunneling through open carbon nanocones

    Science.gov (United States)

    Sadeghi, F.; Ansari, R.

    2017-07-01

    This paper deals with the mechanical oscillatory behavior of a C60 fullerene inside open carbon nanocones (CNCs). The fullerene molecule is assumed to enter the nanocone through its small end or wide end. Following our previously published study, semi-analytical expressions for the evaluation of vdW interactions are presented which facilitate obtaining a formula for oscillation frequency. The equation of motion is numerically solved to attain the time histories of separation distance and velocity of the fullerene molecule. Based on the conservation of the mechanical energy law, a new semi-analytical formula is also derived to accurately evaluate the oscillation frequency of the system. With respect to the present formulation, a detailed parametric study is conducted to gain an insight into the effects of both geometrical parameters (small-end radius, wide-end radius and vertex angle of nanocone) and initial conditions (initial separation distance and initial velocity) on the oscillatory behavior of C60 fullerene-open CNC oscillators. For given geometrical parameters and initial conditions, it is shown that higher oscillation frequencies can be achieved when the fullerene molecule enters the open nanocone through its small end.

  13. Spin Resonance Clock Transition of the Endohedral Fullerene 15N @ C60

    Science.gov (United States)

    Harding, R. T.; Zhou, S.; Zhou, J.; Lindvall, T.; Myers, W. K.; Ardavan, A.; Briggs, G. A. D.; Porfyrakis, K.; Laird, E. A.

    2017-10-01

    The endohedral fullerene 15N @ C60 has narrow electron paramagnetic resonance lines which have been proposed as the basis for a condensed-matter portable atomic clock. We measure the low-frequency spectrum of this molecule, identifying and characterizing a clock transition at which the frequency becomes insensitive to magnetic field. We infer a linewidth at the clock field of 100 kHz. Using experimental data, we are able to place a bound on the clock's projected frequency stability. We discuss ways to improve the frequency stability to be competitive with existing miniature clocks.

  14. Growth of α-sexithiophene nanostructures on C60 thin film layers

    DEFF Research Database (Denmark)

    Radziwon, Michal Jędrzej; Madsen, Morten; Balzer, Frank

    2014-01-01

    Organic molecular beam grown -sexithiophene (-6T) forms nanostructured thin films on buckminsterfullerene (C60) thin film layers. At substrate temperatures of 300K during growth a rough continuous film is observed, which develop to larger elongated islands and dendritic- as well as needle like...... structures at temperatures around 390K. X-ray diffractrometry reveals (100) crystalline orientation in the films grown at higher surface temperatures, which corresponds to upright oriented molecules. Rocking curves reveal the lowest mosaicity for samples grown at the highest substrate temperatures. From...

  15. The redox behavior of potassium doped C60 peapods

    Science.gov (United States)

    Kalbáč, Martin; Kavan, Ladislav; Kataura, Hiromichi; Zukalová, Markéta; Dunsch, Lothar

    2004-09-01

    The redox behavior of fullerene peapods C60@SWCNT was studied by spectroelectrochemistry at samples chemically n-doped by K vapor. Strong chemical doping was proven by vanishing of the RBM mode and the downshift of TG mode in Raman spectroelectrochemistry. The K-doped peapods were subsequently studied electrochemically and thus n- and p-doped, respectively. The Ag(2) mode of intratubular fullerene in K-doped peapods contacting air was still red-shifted as referred to its position in a pristine peapod. An air-insensitive residual doping was found to be resistant also to cathodic charging. An explanation is given for this behavior.

  16. Complex interplay between formation routes and natural organic matter modification controls capabilities of C60 nanoparticles (nC60) to accumulate organic contaminants.

    Science.gov (United States)

    Hou, Lei; Fortner, John D; Wang, Ximeng; Zhang, Chengdong; Wang, Lilin; Chen, Wei

    2017-01-01

    Accumulation of organic contaminants on fullerene nanoparticles (nC60) may significantly affect the risks of C60 in the environment. The objective of this study was to further understand how the interplay of nC60 formation routes and humic acid modification affects contaminant adsorption of nC60. Specifically, adsorption of 1,2,4,5-tetrachlorobenzene (a model nonionic, hydrophobic organic contaminant) on nC60 was greatly affected by nC60 formation route - the formation route significantly affected the aggregation properties of nC60, thus affecting the available surface area and the extent of adsorption via the pore-filling mechanism. Depending on whether nC60 was formed via the "top-down" route (i.e., sonicating C60 powder in aqueous solution) or "bottom-up" route (i.e., phase transfer from an organic solvent) and the type of solvent involved (toluene versus tetrahydrofuran), modification of nC60 with Suwannee River humic acid (SRHA) could either enhance or inhibit the adsorption affinity of nC60. The net effect depended on the specific way in which SRHA interacted with C60 monomers and/or C60 aggregates of different sizes and morphology, which determined the relative importance of enhanced adsorption from SRHA modification via preventing C60 aggregation and inhibited adsorption through blocking available adsorption sites. The findings further demonstrate the complex mechanisms controlling interactions between nC60 and organic contaminants, and may have significant implications for the life-cycle analysis and risk assessment of C60. Copyright © 2016. Published by Elsevier B.V.

  17. Development of C60-based labeling reagents for the determination of low-molecular-weight compounds by matrix assisted laser desorption ionization mass (I): Determination of amino acids in microliter biofluids.

    Science.gov (United States)

    Wu, Pin; Xiao, Hua-Ming; Ding, Jun; Deng, Qian-Yun; Zheng, Fang; Feng, Yu-Qi

    2017-04-01

    Quantification of low molecular weight compounds (C60 labeling-MALDI MS strategy was proposed for the fast, sensitive and reliable determination of amino acids (AAs) in biofluids. An N-hydroxysuccinimide functionalized C60 was synthesized as the labeling reagent and added as an 880 Da tag to AAs; a carboxyl acid containing C60 was employed as the internal standards to normalize MS variations. This solved the inherent problems of MALDI MS for small molecule analysis. The entire analytical procedure-which consisted of simple protein precipitation and 10 min of derivatization in a microwave prior to the MALDI MS analysis-could be accomplished within 20 min with high throughput and great sample matrix tolerance. AA quantification showed good linearity from 0.7 to 70.0 μM with correlation coefficients (R) larger than 0.9954. The limits of detection were 70.0-300.0 fmol. Good reproducibility and reliability of the method were demonstrated by intra-day and inter-day precision with relative standard deviations less than 13.8%, and the recovery in biofluid ranged from 80.4% to 106.8%. This approach could be used in 1 μL of urine, serum, plasma, whole blood, and cerebrospinal fluid. Most importantly, the C60 labeling strategy is a universal approach for MALDI MS analysis of various LMW compounds because functionalized C60 is now available on demand. Copyright © 2017 Elsevier B.V. All rights reserved.

  18. Thermodynamics of hydration of fullerols [C60(OH)n] and hydrogen bond dynamics in their hydration shells

    Science.gov (United States)

    Keshri, Sonanki; Tembe, B. L.

    2017-02-01

    Molecular dynamics simulations of fullerene and fullerols [C60(OH)n, where n = 2-30] in aqueous solutions have been performed for the purpose of obtaining a detailed understanding of the structural and dynamic properties of these nanoparticles in water. The structures, dynamics and hydration free energies of the solute molecules in water have been analysed. Radial distribution functions, spatial density distribution functions and hydrogen bond analyses are employed to characterize the solvation shells of water around the central solute molecules. We have found that water molecules form two solvation shells around the central solute molecule. Hydrogen bonding in the bulk solvent is unaffected by increasing n. The large decrease in solvation enthalpies of these solute molecules for n > 14 enhances solubilisation. The diffusion constants of solute molecules decrease with increasing n. The solvation free energy of C60 in water is positive (52.8 kJ/mol), whereas its value for C60(OH)30 is highly negative (-427.1 kJ/mol). The effects of surface hydroxylation become more dominant once the fullerols become soluble.

  19. Thermodynamics of hydration of fullerols [C60(OH)n] and hydrogen bond dynamics in their hydration shells.

    Science.gov (United States)

    Keshri, Sonanki; Tembe, B L

    2017-02-21

    Molecular dynamics simulations of fullerene and fullerols [C60(OH)n, where n = 2-30] in aqueous solutions have been performed for the purpose of obtaining a detailed understanding of the structural and dynamic properties of these nanoparticles in water. The structures, dynamics and hydration free energies of the solute molecules in water have been analysed. Radial distribution functions, spatial density distribution functions and hydrogen bond analyses are employed to characterize the solvation shells of water around the central solute molecules. We have found that water molecules form two solvation shells around the central solute molecule. Hydrogen bonding in the bulk solvent is unaffected by increasing n. The large decrease in solvation enthalpies of these solute molecules for n > 14 enhances solubilisation. The diffusion constants of solute molecules decrease with increasing n. The solvation free energy of C60 in water is positive (52.8 kJ/mol), whereas its value for C60(OH)30 is highly negative (-427.1 kJ/mol). The effects of surface hydroxylation become more dominant once the fullerols become soluble.

  20. Synthesis of mesogenic phthalocyanine-C60 donor–acceptor dyads designed for molecular heterojunction photovoltaic devices

    Directory of Open Access Journals (Sweden)

    Yves Henri Geerts

    2009-10-01

    Full Text Available A series of phthalocyanine-C60 dyads 2a–d was synthesized. Key steps in their synthesis are preparation of the low symmetry phthalocyanine intermediate by the statistical condensation of two phthalonitriles, and the final esterification of the fullerene derivative bearing a free COOH group. Structural characterization of the molecules in solution was performed by NMR spectroscopy, UV–vis spectroscopy and cyclic voltammetry. Preliminary studies suggest formation of liquid crystalline (LC mesophases for some of the prepared dyads. To the best of our knowledge, this is the first example of LC phthalocyanine-C60 dyads.

  1. Impact of Ultrathin C60 on Perovskite Photovoltaic Devices.

    Science.gov (United States)

    Liu, Dianyi; Wang, Qiong; Traverse, Christopher J; Yang, Chenchen; Young, Margaret; Kuttipillai, Padmanaban S; Lunt, Sophia Y; Hamann, Thomas W; Lunt, Richard R

    2018-01-23

    Halide perovskite solar cells have seen dramatic progress in performance over the past several years. Certified efficiencies of inverted structure (p-i-n) devices have now exceeded 20%. In these p-i-n devices, fullerene compounds are the most popular electron-transfer materials. However, the full function of fullerenes in perovskite solar cells is still under investigation, and the mechanism of photocurrent hysteresis suppression by fullerene remains unclear. In previous reports, thick fullerene layers (>20 nm) were necessary to fully cover the perovskite film surface to make good contact with perovskite film and avoid large leakage currents. In addition, the solution-processed fullerene layer has been broadly thought to infiltrate into the perovskite film to passivate traps on grain boundary surfaces, causing suppressed photocurrent hysteresis. In this work, we demonstrate an efficient perovskite photovoltaic device with only 1 nm C60 deposited by vapor deposition as the electron-selective material. Utilizing a combination of fluorescence microscopy and impedance spectroscopy, we show that the ultrathin C60 predominately acts to extract electrons from the perovskite film while concomitantly suppressing the photocurrent hysteresis by reducing space charge accumulation at the interface. This work ultimately helps to clarify the dominant role of fullerenes in perovskite solar cells while simplifying perovskite solar cell design to reduce manufacturing costs.

  2. Continuum modeling investigation of gigahertz oscillators based on a C60 fullerene inside cyclic peptide nanotubes

    Science.gov (United States)

    Sadeghi, F.; Ansari, R.; Darvizeh, M.

    2016-02-01

    Research concerning the fabrication of nano-oscillators with operating frequency in the gigahertz (GHz) range has become a focal point in recent years. In this paper, a new type of GHz oscillators is introduced based on a C60 fullerene inside a cyclic peptide nanotube (CPN). To study the dynamic behavior of such nano-oscillators, using the continuum approximation in conjunction with the 6-12 Lennard-Jones (LJ) potential function, analytical expressions are derived to determine the van der Waals (vdW) potential energy and interaction force between the two interacting molecules. Employing Newton's second law, the equation of motion is solved numerically to arrive at the telescopic oscillatory motion of a C60 fullerene inside CPNs. It is shown that the fullerene molecule exhibits different kinds of oscillation inside peptide nanotubes which are sensitive to the system parameters. Furthermore, for the precise evaluation of the oscillation frequency, a novel semi-analytical expression is proposed based on the conservation of the mechanical energy principle. Numerical results are presented to comprehensively study the effects of the number of peptide units and initial conditions (initial separation distance and velocity) on the oscillatory behavior of C60 -CPN oscillators. It is found out that for peptide nanotubes comprised of one unit, the maximum achievable frequency is obtained when the inner core oscillates with respect to its preferred positions located outside the tube, while for other numbers of peptide units, such frequency is obtained when the inner core oscillates with respect to the preferred positions situated in the space between the two first or the two last units. It is further found out that four peptide units are sufficient to obtain the optimal frequency.

  3. Decay of C60 by delayed ionization and C2 emission: experiment and statistical modeling of kinetic energy release.

    Science.gov (United States)

    Lebeault, M-A; Baguenard, B; Concina, B; Calvo, F; Climen, B; Lépine, F; Bordas, C

    2012-08-07

    C(60) molecules highly excited in the nanosecond regime decay following ionization and dissociation by emitting a series of carbon dimers, as well as other small fragments if excitation is strong enough. The fragmentation mass spectrum and kinetic energy release of all charged fragments obtained in these experiments are interpreted within the framework of the Weisskopf theory, using a realistic Monte Carlo procedure in which the rates of all relevant decay channels are modeled using Arrhenius expressions. Comparison between the measurements and the simulated spectra allows the distribution of deposited energy to be accurately estimated. The dependence of the fragment kinetic energies on the laser fluence, found in the simulation but not observed in the experimental results, indicates that the small fragments are not necessarily emitted from small fullerenes resulting from C(60) by sequential decay. Rather, direct multifragmentation of C(60) is invoked to interpret the observed patterns. The possible role of post-ionization of neutral emitted fragments is discussed.

  4. Perspective: C60+ and laboratory spectroscopy related to diffuse interstellar bands

    Science.gov (United States)

    Campbell, E. K.; Maier, J. P.

    2017-04-01

    In the last 30 years, our research has focused on laboratory measurements of the electronic spectra of organic radicals and ions. Many of the species investigated were selected based on their potential astrophysical relevance, particularly in connection with the identification of appealing candidate molecules for the diffuse interstellar absorptions. Notably, carbon chains and derivatives containing hydrogen and nitrogen atoms in their neutral and ionic forms were studied. These data could be obtained after developing appropriate techniques to record spectra at low temperatures relevant to the interstellar medium. The measurement of gas phase laboratory spectra has enabled direct comparisons with astronomical data to be made and though many species were found to have electronic transitions in the visible where the majority of diffuse bands are observed, none of the absorptions matched the prominent interstellar features. In 2015, however, the first carrier molecule was identified: C60 + . This was achieved after the measurement of the electronic spectrum of C60 + -He at 6K in a radiofrequency ion trap.

  5. Perspective: C60(+) and laboratory spectroscopy related to diffuse interstellar bands.

    Science.gov (United States)

    Campbell, E K; Maier, J P

    2017-04-28

    In the last 30 years, our research has focused on laboratory measurements of the electronic spectra of organic radicals and ions. Many of the species investigated were selected based on their potential astrophysical relevance, particularly in connection with the identification of appealing candidate molecules for the diffuse interstellar absorptions. Notably, carbon chains and derivatives containing hydrogen and nitrogen atoms in their neutral and ionic forms were studied. These data could be obtained after developing appropriate techniques to record spectra at low temperatures relevant to the interstellar medium. The measurement of gas phase laboratory spectra has enabled direct comparisons with astronomical data to be made and though many species were found to have electronic transitions in the visible where the majority of diffuse bands are observed, none of the absorptions matched the prominent interstellar features. In 2015, however, the first carrier molecule was identified: C60(+). This was achieved after the measurement of the electronic spectrum of C60(+)-He at 6K in a radiofrequency ion trap.

  6. Dual electron transfer pathways from the excited C60 radical anion: enhanced reactivities due to the photoexcitation of reaction intermediates.

    Science.gov (United States)

    Fujitsuka, Mamoru; Ohsaka, Tatsuya; Majima, Tetsuro

    2015-12-14

    In the present study, electron transfer (ET) processes from excited radical anions have been investigated using dyad molecules including C60. The deactivation process of excited C60˙(-), including the internal conversion from the D1 to the D0 state and the cooling process of the vibrationally hot ground state (D), was observed spectroscopically for the first time. These processes could be unambiguously distinguished by the observation of the stimulated emission from the D1 state. The intramolecular ET processes from the excited C60˙(-) were confirmed by the transient absorption spectra. Clearly, both D1 and D states acted as precursors for the ET, i.e., dual ET pathways were confirmed. The driving force dependence of the ET rates was well characterized by the Marcus theory, which revealed that the forward ET processes are located at the top region of the Marcus parabola. In addition, the ET from the excited imide radical anion to C60 and that from the ground state C60˙(-) to imide were examined. The ET rate from the excited imide radical anion and that from ground state C60˙(-) did not follow the Marcus parabola estimated for the ET from the excited C60˙(-). The observed difference can be attributed to the difference in the energy required to form the reduced spacer (Δ) in the superexchange mechanism. Because the Δ value tends to become smaller for ET processes from excited radical ions, fast and efficient ET processes are expected from these states as demonstrated in the present study.

  7. On interface dipole layers between C60 and Ag or Au

    NARCIS (Netherlands)

    Veenstra, Sjoerd; Heeres, A.; Hadziioannou, G.; Sawatzky, G.A.; Jonkman, H.T.

    2002-01-01

    C60 layers on polycrystalline Ag and Au are studied by photoelectron spectroscopy. At these metal/C60 interfaces an electron transfer occurs from the metal to the lowest unoccupied orbital of C60. We found in the case of the polycrystalline Ag/C60 interface a dipolar layer with its associated

  8. Methoxylation of Singly Bonded 1,4-1',4'-BnC60-C60Bn Dimer: Preferential Formation of 1,4-C60 Adduct with Sterically Less Demanding Addends and Stability Difference between 1,2- and 1,4-OMe(Bn)C60.

    Science.gov (United States)

    He, Fa-Gui; Li, Zong-Jun; Gao, Xiang

    2016-08-05

    Methoxylation of the singly bonded 1,4-1',4'-BnC60-C60Bn dimer afforded 1,4-OMe(Bn)C60, a 1,4-C60 adduct with sterically less demanding addends, as the major adduct. The situation was different from that of direct functionalization of C60, where 1,2-OMe(Bn)C60 was obtained as the major product. The reaction was studied with in situ vis-NIR spectroscopy and computational calculations to obtain a better understanding of this unusual regioselectivity. The stability difference between 1,2- and 1,4-OMe(Bn)C60 was studied.

  9. The effect of C60 on the optical absorption properties of HPPH photosensitizer

    Science.gov (United States)

    Zhou, C. H.; Sun, Z. H.; Zhang, J. C.; Fan, G.

    2017-06-01

    The optical absorption properties of the clinical photosensitizer (HPPH) and HPPH-C60 dyads (HPPH-C60 (1), HPPH-C60 (2) and HPPH-C60 (3)) have been calculated by density functional theory (DFT) and time dependent density functional theory (TD-DFT). Based on the optimized geometrical structures of three HPPH-C60 dyads, their binding energies, the charges populations and the excited energies are calculated specifically. The results show that the different binding sites between C60 and HPPH induce the different binding energy. The maximum binding energy and the significant charge transfer occur at C60 and nitrogen atoms of HPPH in HPPH-C60(1). At the same time, the excited energies of three HPPH-C60 dyads are smaller than that of HPPH. The maximum absorption peak of the HPPH-C60(1) reaches near infrared 961.69nm.

  10. Interfacial supramolecular self-assembled monolayers of C(60) by thiolated beta-cyclodextrin on gold surfaces via monoanionic C(60).

    Science.gov (United States)

    Liu, Wei; Zhang, Yi; Gao, Xiang

    2007-04-25

    The supramolecular self-assembled monolayers (SAMs) of C(60) by thiolated beta-cyclodextrin (CD) on gold surfaces were constructed for the first time using C(60) monoanion. The results indicate that monoanionic C(60) plays a crucial role in the formation of the C(60)-containing self-assembled monolayers. The generation of C(60) monoanion and the formation process of C(60) SAMs were monitored in-situ by UV-visible and near-IR spectroscopy. The resulting C(60) SAMs were fully characterized by spectroscopic ellipsometry (SE), cyclic voltammetry, X-ray photoelectron spectroscopy (XPS), and water contact angle measurements. After the immobilization of C(60) by the SAMs of thiolated beta-CD, the film thickness increased by approximately 1 nm from 0.8 to 1.8 nm as determined by SE, demonstrating the formation of the supramolecular self-assembled monolayers of thiolated beta-CD/C(60). The new C(60) SAMs exhibited one quasi-reversible redox couple at half wave potential of -0.57 V vs SCE in aqueous solution containing 0.1 M KCl. The surface coverage of C(60) on the gold surfaces was estimated to be 1.1 x 10(-10) mol cm(-2). The XPS showed the assembly of C(60) over the thiolated beta-CD SAMs. The surface hydrophobicity increased greatly upon the formation of the C(60)-containing SAMs as analyzed by water contact angle measurements. The results are in agreement with the formation of 1:1 complex of C(60) and cyclodextrin on gold surfaces, though it also reveals some non-homogeneous features of the monolayers.

  11. Laser Induced C60 Cage Opening Studied by Semiclassical Dynamics Simulation

    Directory of Open Access Journals (Sweden)

    Yusheng Dou

    2011-01-01

    Full Text Available Laser induced opening of the C60 cage is studied by a semiclassical electron-radiation-ion dynamics technique. The simulation results indicate that the C60 cage is abruptly opened immediately after laser excitation. The opening of the C60 cage induces a quick increase in kinetic energy and a sharp decrease in electronic energy, suggesting that the breaking of the C60 cage efficiently heats up the cluster and enhances the thermal fragmentation of C60 fullerene.

  12. Graphene oxide-fullerene C60 (GO-C60) hybrid for photodynamic and photothermal therapy triggered by near-infrared light.

    Science.gov (United States)

    Li, Qian; Hong, Liang; Li, Hongguang; Liu, Chenguang

    2017-03-15

    Photodynamic therapy (PDT) and photothermal therapy (PTT) are two promising methodologies for cancer therapy. Although a variety of materials which can be used in PDT and PTT have been developed in the past decades, those showing the combined effect of PDT and PTT under NIR irradiation are rare. Graphene oxide (GO) and fullerene C60 (denoted as C60 hereafter) with unique physical and chemical properties are promising candidates for PTT and PDT, respectively. Here, by using a stepwise conjugation method, a new GO-C60 hybrid which contains hydrophilic methoxypolyethylene glycol (mPEG) and mono-substituted C60 was constructed for combined PDT and PTT. The hybrid shows good solubility in different environments including physiological solutions. The introduction of C60 to GO did not decrease the photothermal properties of GO, while the conjugation of GO to C60 activated the ability of C60 to generate singlet oxygen (1O2) in near infrared (NIR) region in aqueous solution. The GO-C60 hybrid also shows good ability to induce the generation of reactive oxygen species (ROS) in Hela cells. Due to the synergistic effect between GO and C60, GO-C60 hybrid exhibits superior performance in the inhibition of cancer cells compared to both individuals, indicating its high potential in practical applications. Copyright © 2016 Elsevier B.V. All rights reserved.

  13. Synthesis and characterization of highly photoresponsive fullerenyl dyads with a close chromophore antenna–C60 contact and effective photodynamic potential†

    Science.gov (United States)

    Padmawar, Prashant A.; Rogers-Haley, Joy E.; So, Grace; Canteenwala, Taizoon; Thota, Sammaiah; Tan, Loon-Seng; Pritzker, Kenneth; Huang, Ying-Ying; Sharma, Sulbha K.; Kurup, Divya Balachandran; Hamblin, Michael R.; Wilson, Brian; Urbas, Augustine

    2010-01-01

    We report the synthesis of a new class of photoresponsive C60–DCE–diphenylaminofluorene nanostructures and their intramolecular photoinduced energy and electron transfer phenomena. Structural modification was made by chemical conversion of the keto group in C60(>DPAF-Cn) to a stronger electron-withdrawing 1,1-dicyanoethylenyl (DCE) unit leading to C60(>CPAF-Cn) with an increased electronic polarization of the molecule. The modification also led to a large bathochromic shift of the major band in visible spectrum giving measureable absorption up to 600 nm and extended the photoresponsive capability of C60–DCE–DPAF nanostructures to longer red wavelengths than C60(>DPAF-Cn). Accordingly, C60(>CPAF-Cn) may allow 2γ-PDT using a light wavelength of 1000–1200 nm for enhanced tissue penetration depth. Production efficiency of singlet oxygen by closely related C60(>DPAF-C2M) was found to be comparable with that of tetraphenylporphyrin photosensitizer. Remarkably, the 1O2 quantum yield of C60(>CPAF-C2M) was found to be nearly 6-fold higher than that of C60(>DPAF-C2M), demonstrating the large light-harvesting enhancement of the CPAF-C2M moiety and leading to more efficient triplet state generation of the C60> cage moiety. This led to highly effective killing of HeLa cells by C60(>CPAF-C2M) via photodynamic therapy (200 J cm−2 white light). We interpret the phenomena in terms of the contributions by the extended π-conjugation and stronger electron-withdrawing capability associated with the 1,1-dicyanoethylenyl group compared to that of the keto group. PMID:20890406

  14. Topological edge properties of C60+12n fullerenes

    Directory of Open Access Journals (Sweden)

    A. Mottaghi

    2013-06-01

    Full Text Available A molecular graph M is a simple graph in which atoms and chemical bonds are the vertices and edges of M, respectively. The molecular graph M is called a fullerene graph, if M is the molecular graph of a fullerene molecule. It is well-known that such molecules exist for even integers n ≥ 24 or n = 20. The aim of this paper is to investigate the topological properties of a class of fullerene molecules containing 60 + 12n carbon atoms.

  15. Fabrication of a graphene/C60 nanohybrid via γ-cyclodextrin host-guest chemistry for photodynamic and photothermal therapy.

    Science.gov (United States)

    Hu, Zhen; Wang, Cheng; Zhao, Feng; Xu, Xirong; Wang, Shuhong; Yu, Long; Zhang, Dayu; Huang, Yudong

    2017-06-29

    The wonderful chemical structures and characteristics of low-dimensional carbon materials have exciting applications in life sciences. In the present study, we developed a facile strategy to conjugate C60 with graphene via host-guest chemistry for targeted phototherapy. A versatile carrier based on folic acid-functionalized graphene (GO-FA) and comprising γ-cyclodextrin (γ-CD) at its surface was assembled via π-π interaction, creating hybrid structures with drug storage and tumor targeting properties. This γ-CD-modified graphene (GO-FA/Py-γ-CD) is capable of hosting pristine C60 molecules for the fabrication of a GO-FA/Py-γ-CD/C60 nanohybrid. The hybridization of GO-FA, γ-CD, and C60 hinders the aggregation of C60, promotes cellular uptake, enhances light absorption, and finally demonstrates enhanced phototherapy effects of GO-FA/Py-γ-CD/C60. Under Xe lamp irradiation (2 W cm-2) for 4 min, GO-FA/Py-γ-CD/C60 simultaneously causes heating and intracellular ROS production, which further significantly reduces the cell viability to 16.2% at low content of loading (30 μg mL-1). Moreover, it represents an excellent tumor killing efficiency, better than that of the other reported graphene/C60 nanohybrids; thus, this material is suitable for applications in phototherapy of cancer.

  16. An ab-initio density functional theory investigation of fullerene/Zn-phthalocyanine (C60/ZnPc) interface with face-on orientation

    Energy Technology Data Exchange (ETDEWEB)

    Javaid, Saqib [EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan); National Centre of Physics, Islamabad (Pakistan); Javed Akhtar, M., E-mail: javedakhtar6@gmail.com [EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan)

    2015-07-28

    We have employed density functional theory to study the C60/ZnPc interface with face-on orientation, which has recently been tailored experimentally. For this purpose, adsorption of ZnPc on C60 has been studied, while taking into account different orientations of C60. Out of various adsorption sites investigated, 6:6 C-C bridge position in apex configuration of C60 has been found energetically the most favourable one with C60-ZnPc adsorption distance of ∼2.77 Å. The adsorption of ZnPc on C60 ensues both charge re-organization and charge transfer at the interface, resulting in the formation of interface dipole. Moreover, by comparing results with that of C60/CuPc interface, we show that the direction of interface dipole can be tuned by the change of the central atom of the phthalocyanine molecule. These results highlight the complexity of electronic interactions present at the C60/Phthalocyanine interface.

  17. New Identifications of the CCH Radical in Planetary Nebulae: A Connection to C60?

    Science.gov (United States)

    Schmidt, D. R.; Ziurys, L. M.

    2017-12-01

    New detections of CCH have been made toward nine planetary nebulae (PNe), including K4-47, K3-58, K3-17, M3-28, and M4-14. Measurements of the N = 1 → 0 and N = 3 → 2 transitions of this radical near 87 and 262 GHz were carried out using the new 12 m and the Sub-Millimeter Telescope (SMT) of the Arizona Radio Observatory (ARO). The presence of fine and/or hyperfine structure in the spectra aided in the identification. CCH was not observed in two PNe which are sources of C60. The planetary nebulae with positive detections represent a wide range of ages and morphologies, and all had previously been observed in HCN and HNC. Column densities for CCH in the PNe, determined from radiative transfer modeling, were N tot(CCH) ˜ 0.2-3.3 × 1015 cm-2, corresponding to fractional abundances with respect to H2 of f ˜ 0.2-47 × 10-7. The abundance of CCH was found to not vary significantly with kinematic age across a time span of ˜10,000 years, in contrast to predictions of chemical models. CCH appears to be a fairly common constituent of PNe that are carbon-rich, and its distribution may anti-correlate with that of C60. These results suggest that CCH may be a product of C60 photodestruction, which is known to create C2 units. The molecule may subsequently survive the PN stage and populate diffuse clouds. The distinct, double-horned line profiles for CCH observed in K3-45 and M3-28 indicate the possible presence of a bipolar flow oriented at least partially toward the line of sight.

  18. Near-infrared photoabsorption by C60 dianions in a storage ring

    Science.gov (United States)

    Kadhane, U.; Andersen, J. U.; Bonderup, E.; Concina, B.; Hvelplund, P.; Kirketerp, M.-B. Suhr; Liu, B.; Nielsen, S. Brøndsted; Panja, S.; Rangama, J.; Støchkel, K.; Tomita, S.; Zettergren, H.; Hansen, K.; Sundén, A. E. K.; Canton, S. E.; Echt, O.; Forster, J. S.

    2009-07-01

    We present a detailed study of the electronic structure and the stability of C60 dianions in the gas phase. Monoanions were extracted from a plasma source and converted to dianions by electron transfer in a Na vapor cell. The dianions were then stored in an electrostatic ring, and their near-infrared absorption spectrum was measured by observation of laser induced electron detachment. From the time dependence of the detachment after photon absorption, we conclude that the reaction has contributions from both direct electron tunneling to the continuum and vibrationally assisted tunneling after internal conversion. This implies that the height of the Coulomb barrier confining the attached electrons is at least ˜1.5 eV. For C602- ions in solution electron spin resonance measurements have indicated a singlet ground state, and from the similarity of the absorption spectra we conclude that also the ground state of isolated C602- ions is singlet. The observed spectrum corresponds to an electronic transition from a t1u lowest unoccupied molecular orbital (LUMO) of C60 to the t1g LUMO+1 level. The electronic levels of the dianion are split due to Jahn-Teller coupling to quadrupole deformations of the molecule, and a main absorption band at 10723 cm-1 corresponds to a transition between the Jahn-Teller ground states. Also transitions from pseudorotational states with 200 cm-1 and (probably) 420 cm-1 excitation are observed. We argue that a very broad absorption band from about 11 500 cm-1 to 13 500 cm-1 consists of transitions to so-called cone states, which are Jahn-Teller states on a higher potential-energy surface, stabilized by a pseudorotational angular momentum barrier. A previously observed, high-lying absorption band for C60- may also be a transition to a cone state.

  19. Influence of endohedral confinement of atoms on structural and dynamical properties of the C60 fullerene

    Science.gov (United States)

    Etindele, A. J.; Maezono, R.; Melingui Melono, R. L.; Motapon, O.

    2017-10-01

    The influence of encapsulated atoms in the structural and dynamical properties of C60 in A@C60 complexes is studied in the framework of the Density Functional Theory using Density of states and the theoretical Electron Energy Loss Spectroscopy. It is shown that C60 preserves its spherical geometry no matter the equilibrium position of the encapsulated atom. The Infrared and Raman spectra of the H@C60, He@C60 and Ne@C60 complexes are found not to differ significantly from that of C60 whereas those for Li@C60 and Na@C60 exhibit more peaks. The analysis shows that the changes on the cage properties come from inside it.

  20. Adsorption and photophysics of fullerene C60 at liquid-zeolite particle interfaces: unusually high affinity for hydrophobic, ultrastabilized zeolite Y.

    Science.gov (United States)

    Ellison, Eric H

    2006-06-15

    O2 at the Y901-toluene interface were 18, 9, and 3 times lower, respectively, relative to rate constants in solution. These differences point out that the approach of molecular quenchers to C60 at the interface is more hindered for larger molecules, an expected result for C60 located in half-supercage bowls. The high affinity of fullerenes for hydrophobic zeolite Y provides a strategy for organizing fullerenes at interfaces and for studies of fullerene photochemistry.

  1. Variation of excited-state dynamics in trifluoromethyl functionalized C60 fullerenes.

    Science.gov (United States)

    Park, Jaehong; Ramirez, Jessica J; Clikeman, Tyler T; Larson, Bryon W; Boltalina, Olga V; Strauss, Steven H; Rumbles, Garry

    2016-08-17

    We report on electronically excited-state dynamics of three different trifluoromethyl C60 fullerenes (TMFs, C60(CF3)n: C60/4-1, C60/6-2, and C60/10-1, featuring four, six, and ten trifluoromethyl groups, respectively) using steady-state and time-resolved optical spectroscopy as well as ultrafast pump/probe transient absorption spectroscopy. C60/4-1 and C60/6-2 dissolved in toluene solvent show near-unity S1 → T1 intersystem crossing quantum yield (ΦISC), ca. 1 ns S1-state lifetimes, and microsecond-timescale T1-state lifetimes, which are typical of the fullerene class. On the other hand, C60/10-1 exhibits a dominant sub-nanosecond nonradiative S1 → S0 relaxation mechanism and negligible ΦISC, therefore decreasing the average excited-state lifetime (τavg) by about 5 orders of magnitude compared to that of C60/4-1 and C60/6-2 (τavg ≈ 17 μs and 54 μs for C60/4-1 and C60/6-2, respectively, whereas τavg ≈ 100 ps for C60/10-1). These excited-state characteristics of C60/4-1 and C60/6-2 are preserved in polymer matrix, suggesting that fullerene/polymer interactions do not modulate intrinsic photophysics of trifluoromethyl-substituted fullerenes. The contrasting excited-state study results of C60/4-1 and C60/6-2 to that of C60/10-1 infer that intrinsic optical properties and excited-state dynamics can be affected by the substitution on the fullerene.

  2. Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60.

    Science.gov (United States)

    Vidal, Sara; Izquierdo, Marta; Alom, Shamim; Garcia-Borràs, Marc; Filippone, Salvatore; Osuna, Sílvia; Solà, Miquel; Whitby, Richard J; Martín, Nazario

    2017-10-05

    The first chemical modification on the brand new endohedral HF@C60 is reported. In particular, the isomerization from optically pure (2S,5S)-cis-pyrrolidino[3,4:1,2][60]fullerene 2b to (2S,5R)-trans-pyrrolidino[3,4:1,2][60]fullerene 2b has been studied and compared with empty C60 (2a) and endohedral H2O@C60 (3). The comparative study shows a kinetic order for the isomerization process of H2O@C60 > HF@C60 > C60, thus confirming the effect of the incarcerated species on the zwitterionic intermediate stability.

  3. In-Silico Study Of Water Soluble C60-Fullerene Derivatives And Different Drug Targets

    Directory of Open Access Journals (Sweden)

    Mohammad Teimouri

    2015-08-01

    Full Text Available Fullerene C60 is a unique carbon molecule that adopts a sphere shape. It has been proved that fullerene and some of its derivatives several disease targets. Fullerene itself is insoluble in water. So fullerene application is hindered in medical field. In this study a literature search was performed and all derivatives were collected. The fullerene binding protein previously reported in literature were also retrieved from protein databank. The docking study were performed with fullerene derivatives and its binding proteins. The selected proteins include Voltage-Gated Potassium Channel estrogenic 17beta-hydroxysteroid dehydrogenase and monoclonal anti-progesterone antibody. The binding affinity and binding free energy were computed for these proteins and fullerene derivatives complexes. The binding affinity and binding free energy calculation of the co-crystal ligands were also carried out. The results show the good fitting of fullerene derivatives in the active site of different proteins. The binding affinities and binding free energies of fullerene derivatives are better. The present study gives a detail information about the binding mode of C60 derivatives. The finding will be helpful in fullerene-based drug discovery and facilitate the efforts of fighting many diseases.

  4. Synthesis and photoinduced energy- and electron-transfer processes of C60-oligothienylenevinylene-C70 dumbbell compounds.

    Science.gov (United States)

    Urbani, Maxence; Pelado, Beatriz; de la Cruz, Pilar; Yamanaka, Ken-ichi; Ito, Osamu; Langa, Fernando

    2011-05-02

    Unsymmetric dumbbell molecules based on N-methylpyrrolidine[60]fullerene, oligothienylenevinylenes (nTV; n=2, 4), and N-methylpyrrolidine[70]fullerene, namely, C(60) -nTV-C(70) were synthesized and their photophysical properties were studied. In nonpolar solvents, photoinduced energy-transfer process predominantly takes place from the singlet excited state of nTV to C(60) and C(70) , as was confirmed by time-resolved emission and transient absorption spectroscopy. In polar solvent, charge-separation processes take place instead of energy transfer. The generated charge-separated radical-ion pairs decay to the neutral molecules by a fast charge-recombination process; for n=4, a rate constant of 2×10(7) s(-1) and lifetime of 50 ns were evaluated. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. C60 as fine fillers to improve poly(phenylene sulfide) electrical conductivity and mechanical property.

    Science.gov (United States)

    Zhang, Maliang; Wang, Xiaotian; Bai, Yali; Li, Zhenhuan; Cheng, Bowen

    2017-06-30

    Electrical conductive poly(phenylene sulfide) (PPS)/fullerene (C60) composites were prepared by 1-chlornaphthalene blending method, and the interface effects of C60 and PPS on PPS/C60 properties were characterized. C60 is an excellent nanofiller for PPS, and 2 wt% PPS/C60 composite displayed the optimal conductivity which achieved 1.67 × 10-2 S/cm. However, when C60 concentration reached 2 wt%, the breaking strength and tensile modulus of PPS/C60 fiber achieved maximum 290 MPa and 605 MPa, and those values were 7.72 and 11.2 times as that of pure PPS. The excellent conductive and mechanical properties of PPS/C60 were attributed to the heterogeneous nucleation of C60 during PPS crystallization, formation of a large number of covalent bond by main C60-thiol adducts and minor C60-ArCl alkylation between C60 outer surface and PPS matrix. At same time, PPS/C60 thermal properties were also investigated.

  6. Bioapplication and activity of fullerenol C60(OH)24

    African Journals Online (AJOL)

    STORAGESEVER

    2008-12-29

    Dec 29, 2008 ... Fullerenes are hydrophobic molecules best dissolved in organic solvents, so potential biomedical applications are ... organic solvents, so potential biomedical applications are restricted by their extremely poor solubility in ..... Defects in mitochondrial architecture lead to the alteration of the mitochondial ...

  7. 13C-substituted C60+: Predictions of the rotational spectra

    Science.gov (United States)

    Yamada, Koichi M. T.; Ross, Stephen C.; Ito, Fumiyuki

    2017-03-01

    C60+ has recently been identified as the carrier of some of the diffuse interstellar bands (Campbell et al., 2015). Unfortunately, this ion has no dipole moment and therefore no rotational spectrum. We investigate the situation where one of the carbon atoms in this ion is substituted by a 13C-atom. This shifts the center of mass away from the center of charge, resulting in a non-zero dipole moment and thus opening the possibility of rotational spectroscopy in the microwave region. That the population of the singly substituted species is comparable to that of the parent isotopologue increases the expected intensity. One complication is that the Jahn-Teller effect may distort the molecule. We use density functional theory to consider this possibility and the rotational properties of the different isomers that would result.

  8. Geochemistry and cosmochemistry of fullerenes 3: Reaction of C60 and C70 with ozone

    Science.gov (United States)

    Heymann, D.; Chibante, L. P. F.

    1993-01-01

    C60 and C70 dissolved in toluene were treated with O2 gas containing 2.6 volume percent ozone and with O3-free oxygen. No reaction products were detected for 0.1 mole of O2 passed through the solution, but destruction of C60 was clearly detectable for a dose of 10(exp -6) moles of O3. C70 was destroyed more slowly than C60. Among the substances remaining in solution, we identified C60O, C70O, C60O2, C60O3, and C60O4. C60 crystals exposed to O3 at room temperature became less soluble in toluene in a matter of days, but oxides were apparently not formed.

  9. Synergistic photogeneration of reactive oxygen species by dissolved organic matter and C60 in aqueous phase.

    Science.gov (United States)

    Li, Yang; Niu, Junfeng; Shang, Enxiang; Crittenden, John Charles

    2015-01-20

    We investigated the photogeneration of reactive oxygen species (ROS) by C60 under UV irradiation, when humic acid (HA) or fulvic acid (FA) is present. When C60 and dissolved organic matter (DOM) were present as a mixture, singlet oxygen ((1)O2) generation concentrations were 1.2–1.5 times higher than the sum of (1)O2 concentrations that were produced when C60 and DOM were present in water by themselves. When C60 and HA were present as a mixture, superoxide radicals (O2(•–)) were 2.2–2.6 times more than when C60 and HA were present in water by themselves. A synergistic ROS photogeneration mechanism involved in energy and electron transfer between DOM and C60 was proposed. Enhanced (1)O2 generation in the mixtures was partly due to (3)DOM* energy transfer to O2. However, it was mostly due to (3)DOM* energy transfer to C60 producing (3)C60*. (3)C60* has a prolonged lifetime (>4 μs) in the mixture and provides sufficient time for energy transfer to O2, which produces (1)O2. The enhanced O2(•–) generation for HA/C60 mixture was because (3)C60* mediated electron transfer from photoionized HA to O2. This study demonstrates the importance of considering DOM when investigating ROS production by C60.

  10. Efficient charge separation in Li(+) @C60 supramolecular complexes with electron donors.

    Science.gov (United States)

    Kawashima, Yuki; Ohkubo, Kei; Fukuzumi, Shunichi

    2015-01-01

    Lithium-ion-encapsulated fullerene (Li(+) @C60 ) exhibits greatly enhanced reactivity in photoinduced electron-transfer reduction with electron donors compared with pristine C60 . The enhanced reactivity of Li(+) @C60 results from the more positive one-electron reduction potential of Li(+) @C60 (+0.14 V versus a standard calomel electrode (SCE)) than that of C60 (-0.43 V versus SCE), whereas the reorganization energy of electron transfer of Li(+) @C60 (1.01 eV) becomes larger than that of C60 (0.73 eV) because of the change in electrostatic interactions of encapsulated Li(+) upon electron transfer. Li(+) @C60 can form strong supramolecular complexes with various anionic electron donors through electrostatic interactions. Li(+) @C60 can also form strong supramolecular π complexes with various electron donors, such as cyclic porphyrin dimers, corannulene, and crown ether fused monopyrrolotetrathiafulvalenes. Photoinduced electron transfer from electron donors to Li(+) @C60 afforded long-lived charge-separated states of supramolecular complexes between electron donors and Li(+) @C60 . A photoelectrochemical solar cell composed of supramolecular nanoclusters of Li(+) @C60 and zinc sulfonated meso-tetraphenylporphyrin exhibits significant enhancement in the photoelectrochemical performance than that of the reference system containing only a single component. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. C60 pyrrolidine bis-carboxylic acid derivative as a versatile precursor for biocompatible fullerenes.

    Science.gov (United States)

    Aroua, Safwan; Schweizer, W Bernd; Yamakoshi, Yoko

    2014-03-21

    A C60 Prato derivative with bis-(t)Bu ester was prepared as a stable and convenient scaffold for the development of fullerene derivatives such as water-soluble C60-PEG conjugates, fulleropeptides via solid phase synthesis, and bis-functionalized C60.

  12. On the existence of HeHe bond in the endohedral fullerene Не2 @C60.

    Science.gov (United States)

    Yu Nikolaienko, Tymofii; Kryachko, Eugene S; Dolgonos, Grygoriy A

    2017-09-06

    Twenty years have already been passed since the endohedral fullerene's void ceaselessly attracts attention of both, experimentalists and theoreticians, computational chemists and physicists in particular, who direct their efforts on computer simulations of encapsulating atoms and molecules into fullerene void and on unraveling the arising bonding patterns. We review recent developments on the endohedral He2 @C60 fullerene, on its experimental observation and on related computational works. The two latter are the main concerns in the present work: on the one hand, there experimentally exists the He dimer embedded into C60 void. On the other, computational side, each He atom exhibits a negligible charge transfer to C60 resulting in that altogether, the He dimer exists as a fractionally charged (He+δ )2 . Whether there exists a bond between these two helium atoms is the key question of the present work. Since a bond is a two-body creature, we assert that it suffices to define the bond on the basis of Löwdin's postulate of a molecule which we invoke to investigate such formation of the He dimer in a given C60 void in terms of the HeHe potential energy well. It is analytically demonstrated that this well enables to maintain at least one bound (ground) state, and therefore, according to Löwdin's postulate which is naturally anticipated within quantum theory, we infer that (He+δ )2 is a molecule, a diatomic, where two heliums are bonded to each other. Using these arguments, we also propose to extend the concept of stability of endohedral fullerenes. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  13. CdS/C60 binary nanocomposite films prepared via phase transition of PS-b-P2VP block copolymer.

    Science.gov (United States)

    Lee, Jung-Pil; Koh, Haeng-Deog; Shin, Won-Jeong; Kang, Nam-Goo; Park, Soojin; Lee, Jae-Suk

    2014-03-01

    We demonstrate the well-defined control of phase transition of a polystyrene-b-poly(2-vinylpyridine) (PS-b-P2VP) block copolymer from spherical micelles to lamellar structures, in which CdS and C60 nanoparticles (NPs) are selectively positioned at the P2VP domains. The CdS NPs are in situ synthesized using PS-b-P2VP block copolymer templates that are self-assembled in PS-selective solvents. The CdS-PS-b-P2VP micellar structures are transformed to lamellar phase by adjusting a solvent selectivity for both blocks. In addition, a binary system of CdS/C60 embedded in PS-b-P2VP lamellar structures (CdS/C60-PS-b-P2VP) is fabricated by embedding C60 molecules into P2VP domain though charge-transfer complexation between pyridine units of PS-b-P2VP and C60 molecules. The CdS/C60-PS-b-P2VP nanostructured films are characterized by transmission electron microscopy (TEM) and UV-Vis spectrometer. Copyright © 2013 Elsevier Inc. All rights reserved.

  14. C60-Fullerenes: detection of intracellular photoluminescence and lack of cytotoxic effects

    Directory of Open Access Journals (Sweden)

    Carroll David L

    2006-12-01

    Full Text Available Abstract We have developed a new method of application of C60 to cultured cells that does not require water-solubilization techniques. Normal and malignant cells take-up C60 and the inherent photoluminescence of C60 is detected within multiple cell lines. Treatment of cells with up to 200 μg/ml (200 ppm of C60 does not alter morphology, cytoskeletal organization, cell cycle dynamics nor does it inhibit cell proliferation. Our work shows that pristine C60 is non-toxic to the cells, and suggests that fullerene-based nanocarriers may be used for biomedical applications.

  15. Halogenated fullerenes as precursors for the synthesis of functional derivatives of C60 and C70

    Science.gov (United States)

    Khakina, E. A.; Troshin, P. A.

    2017-09-01

    The review is devoted to the use of halogenated fullerenes as precursors for the synthesis of functional derivatives of fullerenes C60 and C70. Data on chemical transformations of halogenated fullerenes C60Cl6, C70Cl8, C70Cl10, C60F18, C60F36 and C60F48 are described systematically, with the focus being placed on the preparation of compounds with valuable properties. In particular, new approaches to the synthesis of water-soluble fullerene derivatives are considered and prospects for their practical use in biomedicine are evaluated. The bibliography includes 108 references.

  16. One-step synthesis of fullerene hydride C(60)H2 via hydrolysis of acylated fullerenes.

    Science.gov (United States)

    Tzirakis, Manolis D; Alberti, Mariza N; Nye, Leanne C; Drewello, Thomas; Orfanopoulos, Michael

    2009-08-07

    The hitherto unexplored class of acylated fullerene compounds has been shown to be excellent C(60)H2 precursors. Upon a simple treatment with basic Al2O3, they are hydrolyzed quantitatively into C(60)H2. This key feature led to the development of a new, straightforward protocol for the selective synthesis of the simplest [60]fullerene hydride, C(60)H2. This protocol may offer an advantageous alternative to previously known methods for the synthesis of C(60)H2 allowing for a rapid access to C(60)H2 in good yield and high purity without tedious separating processes.

  17. Raman study of the photopolymer formation in the {Pt(dbdtc)2}·C60 fullerene complex and the decomposition kinetics of the photo-oligomers

    Science.gov (United States)

    Meletov, K. P.; Velkos, G.; Arvanitidis, J.; Christofilos, D.; Kourouklis, G. A.

    2017-08-01

    The photopolymer formation in the fullerene layers of the C60 complex with platinum dibenzyldithiocarbamate is reported for the first time. The photo-oligomer peaks appear in the Raman spectra near the Ag(2) mode of the C60 molecule upon sample illumination with various laser wavelengths. The photo-oligomers are unstable upon heating and revert back to the C60 monomeric state. The activation energy of the thermal decomposition, obtained from the Arrhenius dependence of the decay time constant on temperature, is (1.12 ± 0.11) eV and the photo-oligomers decompose at ∼130 °C, being more fragile than the crystalline polymers of C60.

  18. Preparation of Composite Films of a Conjugated Polymer and C60NWs and Their Photovoltaic Application

    Directory of Open Access Journals (Sweden)

    Takatsugu Wakahara

    2016-01-01

    Full Text Available Composite films of conjugated polymers, such as poly[2-methoxy-5-(3′,7′-dimethyloctyloxy-1,4-phenylenevinylene] (MDMO-PPV and poly(3-hexylthiophene (P3HT, with C60 nanowhiskers (C60NWs were prepared. The photoluminescence originating from the conjugated MDMO-PPV polymers was effectively quenched in the composite film, indicating a strong interaction between the conjugated polymer and C60NWs. The photovoltaic devices were fabricated using C60NW (conjugated polymer composite films, resulting in a power conversion efficiency of ~0.01% for P3HT with short length thin C60NWs, which is higher than that previously reported for thick C60 nanorods. The present study gives new guidance on the selection of the type of C60NWs and the appropriate polymer for new photovoltaic devices.

  19. Exohedral M-C60 and M2-C60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis.

    Science.gov (United States)

    Özdamar, Burak; Boero, Mauro; Massobrio, Carlo; Felder-Flesch, Delphine; Le Roux, Sébastien

    2015-09-21

    Transition metal-fullerenes complexes with metal atoms bound on the external surface of C60 are promising building blocks for next-generation fuel cells and catalysts. Yet, at variance with endohedral M@C60, they have received a limited attention. By resorting to first principles simulations, we elucidate structural and electronic properties for the Pd-C60, Pt-C60, PtPd-C60, Pd2-C60, and Pt2-C60 complexes. The most stable structures feature the metal atom located above a high electron density site, namely, the π bond between two adjacent hexagons (π-66 bond). When two metal atoms are added, the most stable configuration is those in which metal atoms still stand on π-66 bonds but tends to clusterize. The electronic structure, rationalized in terms of localized Wannier functions, provides a clear picture of the underlying interactions responsible for the stability or instability of the complexes, showing a strict relationship between structure and electronic gap.

  20. Electrodynamical forbiddance of a strong quadrupole interaction in surface enhanced optical processes. Experimental confirmation of the existence in fullerene C60

    Science.gov (United States)

    Polubotko, A. M.; Chelibanov, V. P.

    2017-02-01

    It is demonstrated that in the SERS and SEIRA spectra of the fullerene C60, the lines, which are forbidden in usual Raman and IR spectra and allowed in SERS and SEIRA, are absent. In addition the enhancement SERS coefficient in a single molecule detection regime is 108 instead of the value 1014-1015, characteristic for this phenomenon. These results are explained by the existence of so-called electrodynamical forbiddance of a strong quadrupole light-molecule interaction, which arises because of belonging of C60 to the icosahedral symmetry group and due to the electrodynamical law div E = 0.

  1. Effects of exchange-correlation potentials on the density-functional description of C60 versus C240 photoionization

    Science.gov (United States)

    Choi, Jinwoo; Chang, EonHo; Anstine, Dylan M.; Madjet, Mohamed El-Amine; Chakraborty, Himadri S.

    2017-02-01

    We study the photoionization properties of the C60 versus C240 molecule in a spherical jellium frame of the density-functional method. Two prototypical approximations of the exchange-correlation (xc) functional are used: (i) the Gunnarsson-Lundqvist parametrization [Gunnarsson and Lundqvist, Phys. Rev. B 13, 4274 (1976), 10.1103/PhysRevB.13.4274] with a correction for the electron self-interaction (SIC) introduced artificially from the outset and (ii) a gradient-dependent augmentation of approximation (i) using the van Leeuwen and Baerends model potential [van Leeuwen and Baerends, Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421], in lieu of SIC, that restores electrons' asymptotic properties intrinsically within the formalism. Ground-state results from the two schemes for both molecules show differences in the shapes of mean-field potentials and bound-level properties. The choice of an xc scheme also significantly alters the dipole single-photoionization cross sections obtained by an ab initio method that incorporates linear-response dynamical correlations. Differences in the structures and ionization responses between C60 and C240 uncover the effect of molecular size on the underlying physics. Analysis indicates that the collective plasmon resonances with the gradient-based xc option produce results noticeably closer to the experimental data available for C60.

  2. Potential energy and dipole moment surfaces for HF@C60: Prediction of spectral and electric response properties

    Science.gov (United States)

    Kalugina, Yulia N.; Roy, Pierre-Nicholas

    2017-12-01

    We present a five-dimensional potential energy surface (PES) for the HF@C60 system computed at the DF-LMP2/cc-pVTZ level of theory. We also calculated a five-dimensional dipole moment surface (DMS) based on DFT(PBE0)/cc-pVTZ calculations. The HF and C60 molecules are considered rigid with bond length rHF = 0.9255 Å (gas phase ground rovibrational state geometry). The C60 geometry is of Ih symmetry. The ab initio points were fitted to obtain a PES in terms of bipolar spherical harmonics. The minimum of the PES corresponds to a geometry where the center of mass of HF is located 0.11 Å away from the center of the cage with an interaction energy of -6.929 kcal/mol. The DMS was also represented in terms of bipolar spherical harmonics. The PES was used to calculate the rotation-translation bound states of HF@C60, and good agreement was found relative to the available experimental data [A. Krachmalnicoff et al., Nat. Chem. 8, 953 (2016)] except for the splitting of the first rotational excitation levels. We propose an empirical adjustment to the PES in order to account for the experimentally observed symmetry breaking. The form of that effective PES is additive. We also propose an effective Hamiltonian with an adjusted rotational constant in order to quantitatively reproduce the experimental results including the splitting of the first rotational state. We use our models to compute the molecular volume polarizability of HF confined by C60 and obtain good agreement with experiment.

  3. C60 Fullerene Localization and Membrane Interactions in RAW 264.7 Immortalized Mouse Macrophages

    Science.gov (United States)

    Russ, K. A.; Elvati, P.; Parsonage, T. L.; Dews, A.; Jarvis, J. A.; Ray, M.; Schneider, B.; Smith, P. J. S.; Williamson, P. T. F.; Violi, A.; Philbert, M. A.

    2016-01-01

    There continues to be a significant increase in the number and complexity of hydrophobic nanomaterials that are engineered for a variety of commercial purposes making human exposure a significant health concern. This study uses a combination of biophysical, biochemical and computational methods to probe potential mechanisms for uptake of C60 nanoparticles into various compartments of living immune cells. Cultures of RAW 264.7 immortalized murine macrophage were used as a canonical model of immune-competent cells that are likely to provide the first line of defense following inhalation. Modes of entry studied were endocytosis/pinocytosis and passive permeation of cellular membranes. The evidence suggests marginal uptake of C60 clusters is achieved through endocytosis/pinocytosis, and that passive diffusion into membranes provides a significant source of biologically-available nanomaterial. Computational modeling of both a single molecule and a small cluster of fullerenes predicts that low concentrations of fullerenes enter the membrane individually and produce limited perturbation; however, at higher concentrations the clusters in the membrane causes deformation of the membrane. These findings are bolstered by nuclear magnetic resonance (NMR) of model membranes that reveal deformation of the cell membrane upon exposure to high concentrations of fullerenes. The atomistic and NMR models fail to explain escape of the particle out of biological membranes, but are limited to idealized systems that do not completely recapitulate the complexity of cell membranes. The surprising contribution of passive modes of cellular entry provides new avenues for toxicological research that go beyond the pharmacological inhibition of bulk transport systems such as pinocytosis. PMID:26866469

  4. Sputtering of octatetraene by 15 keV C60 projectiles: Comparison of reactive interatomic potentials

    Science.gov (United States)

    Kanski, Michal; Maciazek, Dawid; Golunski, Mikolaj; Postawa, Zbigniew

    2017-02-01

    Molecular dynamics computer simulations have been used to probe the effect of the AIREBO, ReaxFF and COMB3 interatomic potentials on sputtering of an organic sample composed of octatetraene molecules. The system is bombarded by a 15 keV C60 projectile at normal incidence. The effect of the applied force fields on the total time of simulation, the calculated sputtering yield and the angular distribution of sputtered particles is investigated and discussed. It has been found that caution should be taken when simulating particles ejection from nonhomogeneous systems that undergo significant fragmentation described by the ReaxFF. In this case, the charge state of many particles is improper due to an inadequacy of a procedure used for calculating partial charges on atoms in molecules for conditions present during sputtering. A two-step simulation procedure is proposed to minimize the effect of this deficiency. There is also a possible problem with the COMB3 potential, at least at conditions present during cluster impact, as its results are very different from AIREBO or ReaxFF.

  5. Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240.

    Science.gov (United States)

    Voityuk, Alexander A; Solà, Miquel

    2016-07-28

    The double-shell fullerene C60@C240 formed by inclusion of C60 into C240 is the smallest stable carbon nano-onion. In this article, we analyze in detail the character of the excited states of C60@C240 in terms of exciton localization and charge transfer between the inner and outer shells. The unique structure of the buckyonion leads to a large electrostatic stabilization of charge-separated (CS) states in the C60@C240. As a result, the CS states C60(+)@C240(-) lie in the same region of the electronic spectrum (2.4-2.6 eV) as strongly absorbing locally excited states and, therefore, can be effectively populated. The CS states C60(-)@C240(+) are found to be 0.5 eV higher in energy than the CS states C60(+)@C240(-). Unlike the situation observed in donor-acceptor systems, the energies of the CS states in C60@C240 do not practically depend on the environment polarity. This leads to exceptionally small reorganization energies for electron transfer between the shells. Electronic couplings for photoinduced charge-separation and charge-recombination processes are calculated. The absolute rate of the formation of the CS state C60(+)@C240(-) is estimated at ∼4 ps(-1). The electronic features found in C60@C240 are likely to be shared by other carbon nano-onions.

  6. Reduction of the buckling strength of carbon nanotubes resulting from encapsulation of C60 fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, L; Zhu, B E; Pan, Z Y; Wang, Y X; Zhu, J [Institute of Modern Physics, Fudan University, Shanghai 200433 (China)

    2007-07-11

    The effect of encapsulation of C60 fullerenes upon the buckling strength of hosting carbon nanotubes (CNTs) has been investigated, using molecular dynamics (MD) simulations. The simulation results show that encapsulating C60 fullerenes into some CNTs with diameters larger than that of the (10, 10) CNT, in particular the (14, 14) and (18, 18) CNTs, significantly reduces the buckling strength, in contrast to the conventional wisdom that fillings increase the mechanical strength of hollow structures. The simulations have also confirmed the previous findings that filling a (10, 10) CNT with C60 increases the buckling strength. Our detailed analysis reveals that the interaction between the C60 fullerenes and the hosting (10, 10) CNT is cylindrically symmetric, while the presence of a zigzag array of C60 inside the (14, 14) CNT breaks the cylindrical symmetry and so does the presence of the three arrays of C60 inside the (18, 18) CNT. The induced asymmetries cause one peak for the C60-(14, 14) system and three peaks for the C60-(18, 18) system in the corresponding force distribution along the circumferential direction. The force concentration leads to observed reduction in the buckling strength. The reduction is more severe for C60-(14, 14) than for C60-(18, 18), because the force distribution of the former system is more asymmetric.

  7. Oxidation of c60 aerosols by atmospherically relevant levels of o3.

    Science.gov (United States)

    Tiwari, Andrea J; Morris, John R; Vejerano, Eric P; Hochella, Michael F; Marr, Linsey C

    2014-01-01

    Atmospheric processing of carbonaceous nanoparticles (CNPs) may play an important role in determining their fate and environmental impacts. This work investigates the reaction between aerosolized C60 and atmospherically relevant mixing ratios of O3 at differing levels of humidity. Results indicate that C60 is oxidized by O3 and forms a variety of oxygen-containing functional groups on the aerosol surface, including C60O, C60O2, and C60O3. The pseudo-first-order reaction rate between C60 and O3 ranges from 9 × 10(-6) to 2 × 10(-5) s(-1). The reaction is likely to be limited to the aerosol surface. Exposure to O3 increases the oxidative stress exerted by the C60 aerosols as measured by the dichlorofluorescein acellular assay but not by the uric acid, ascorbic acid, glutathione, or dithiothreitol assays. The initial prevalence of C60O and C60O2 as intermediate products is enhanced at higher humidity, as is the surface oxygen content of the aerosols. These results show that C60 can be oxidized when exposed to O3 under ambient conditions, such as those found in environmental, laboratory, and industrial settings.

  8. Formation of a new adduct based on fullerene tris-malonate samarium salt C60-[C60(=C(COO)2)3]Sm2

    Science.gov (United States)

    Petrov, A. A.; Keskinov, V. A.; Semenov, K. N.; Charykov, N. A.; Letenko, D. G.; Nikitin, V. A.

    2017-03-01

    Gram quantities of a new adduct based on light fullerene tris-malonate samarium salt C60 [C60(=C(COO)2)3]Sm2 are obtained via the reaction of ion exchange. The obtained adduct is studied by means of electron and infrared spectroscopy, X-ray and elemental analysis, electron microscopy, and thermogravimetry. The polythermal solubility of [C60(=C(COO)2)3]Sm2 in water is determined in ampoules via saturation within 20-70°C. The composition of crystalline hydrate [C60(=C(COO)2)3]Sm2 · 36H2O, which exists in equilibrium with the saturated solution, is estimated.

  9. Distribution and biomarker of carbon-14 labeled fullerene C60 ([(14) C(U)]C60 ) in pregnant and lactating rats and their offspring after maternal intravenous exposure.

    Science.gov (United States)

    Snyder, Rodney W; Fennell, Timothy R; Wingard, Christopher J; Mortensen, Ninell P; Holland, Nathan A; Shannahan, Jonathan H; Pathmasiri, Wimal; Lewin, Anita H; Sumner, Susan C J

    2015-12-01

    A comprehensive distribution study was conducted in pregnant and lactating rats exposed to a suspension of uniformly carbon-14 labeled C60 ([(14) C(U)]C60 ). Rats were administered [(14) C(U)]C60 (~0.2 mg [(14) C(U)]C60 kg(-1) body weight) or 5% polyvinylpyrrolidone (PVP)-saline vehicle via a single tail vein injection. Pregnant rats were injected on gestation day (GD) 11 (terminated with fetuses after either 24 h or 8 days), GD15 (terminated after 24 h or 4 days), or GD18 (terminated after 24 h). Lactating rats were injected on postnatal day 8 and terminated after 24 h, 3 or 11 days. The distribution of radioactivity in pregnant dams was influenced by both the state of pregnancy and time of termination after exposure. The percentage of recovered radioactivity in pregnant and lactating rats was highest in the liver and lungs. Radioactivity was quantitated in over 20 tissues. Radioactivity was found in the placenta and in fetuses of pregnant dams, and in the milk of lactating rats and in pups. Elimination of radioactivity was C60 exposure. Biomarkers of inflammation, cardiovascular injury and oxidative stress were measured to study the biological impacts of [(14) C(U)]C60 exposure. Oxidative stress was elevated in female pups of exposed dams. Metabolomics analysis of urine showed that [(14) C(U)]C60 exposure to pregnant rats impacted the pathways of vitamin B, regulation of lipid and sugar metabolism and aminoacyl-tRNA biosynthesis. This study demonstrated that [(14) C(U)]C60 crosses the placenta at all stages of pregnancy examined, and is transferred to pups via milk. Copyright © 2015 John Wiley & Sons, Ltd.

  10. Distribution and Biomarker of Carbon-14 Labeled Fullerene C60 ([14C(U)]C60) in Pregnant and Lactating Rats and their Offspring after Maternal Intravenous Exposure

    Science.gov (United States)

    Snyder, Rodney W.; Fennell, Timothy R.; Wingard, Christopher J.; Mortensen, Ninell P.; Holland, Nathan A.; Shannahan, Jonathan H.; Pathmasiri, Wimal; Lewin, Anita H.; Sumner, Susan C. J.

    2015-01-01

    A comprehensive distribution study was conducted in pregnant and lactating rats exposed to a suspension of uniformly carbon-14 labeled C60 ([14C(U)]C60). Rats were administered [14C(U)]C60 (~0.2 mg [14C(U)]C60/kg body weight) or 5% polyvinylpyrrolidone (PVP)-saline vehicle via a single tail vein injection. Pregnant rats were injected on gestation day (GD) 11 (terminated with fetuses after either 24h or 8d), GD15 (terminated after 24h or 4d), or GD18 (terminated after 24h). Lactating rats were injected on postnatal day 8 and terminated after 24h, 3d or 11d. The distribution of radioactivity in pregnant dams was influenced by both the state of pregnancy and time of termination after exposure. The percentage of recovered radioactivity in pregnant and lactating rats was highest in liver and lungs. Radioactivity was quantitated in over 20 tissues. Radioactivity was found in placenta and in fetuses of pregnant dams, and in the milk of lactating rats and in pups. Elimination of radioactivity was C60 exposure. Biomarkers of inflammation, cardiovascular injury and oxidative stress were measured to study the biological impacts of [14C(U)]C60 exposure. Oxidative stress were elevated in female pups of exposed dams. Metabolomics analysis of urine showed that [14C(U)]C60 exposure to pregnant rats impacted the pathways of vitamin B, regulation of lipid and sugar metabolism and aminoacyl-tRNA biosynthesis. This study demonstrated that [14C(U)]C60 crosses the placenta at all stages of pregnancy examined, and is transferred to pups via milk. PMID:26081520

  11. Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70

    Energy Technology Data Exchange (ETDEWEB)

    Bhaskaran-Nair, Kiran; Kowalski, Karol; Moreno, Juana; Jarrell, Mark; Shelton, William A.

    2014-08-21

    Discovery of fullerenes has opened a entirely new chapter in chemistry due to their wide range of properties which holds exciting applications in numerous disciplines of science. The Nobel Prize in Chemistry 1996 was awarded jointly to Robert F. Curl Jr., Sir Harold W. Kroto and Richard E. Smalley in recoginition for their discovery of this new carbon allotrope. In this letter we are reporting ionization potential and electron attachment studies on fullerenes (C60 and C70) obtained with novel parallel implementation of the EA-EOM-CCSD and IP-EOM-CCSD methods in NWChem program package.

  12. Improving the understanding of fullerene (nC60) aggregate structures: Fractal dimension characterization by static light scattering coupled to asymmetrical flow field flow fractionation.

    Science.gov (United States)

    Gigault, Julien; Grassl, Bruno

    2017-09-15

    Fullerene (C60) aggregation mechanisms in aqueous media require considerable attention in the near future due to the heavy use and application of fullerene-based products within the context of nanotechnology. Such intensive development will result in the release of massive amounts of C60 in aqueous environmental systems in the aggregate form (nC60). In that sense, the aggregation mechanisms need to be fully determined to better evaluate the environmental fate and behavior of C60. To fulfil these needs, the aim of this work was to extensively characterize the aggregation mechanisms of fullerene aggregates in aqueous media by asymmetrical flow field fractionation (AF4) coupled to static light scattering (SLS). We developed a sequential ultrafiltration method that allows the fractionation of the whole nC60 size distribution into different size classes (1-100-200-450-800nm). Following a preliminary analysis by dynamic light scattering (DLS), we optimized several AF4 separation methods to allow screening of these colloidal size classes of nC60 with high efficiency and resolution. The fractal dimension (Df) of this entire size class was characterized directly on-line according to the radius of gyration through a combination of angle-dependent light scattering and fractal dimension analysis. We demonstrate the possible formation and persistence of colloidal populations of nC60 in aqueous media from a few nanometers up to 800nm. Df values ranging from 1.2 to 2.8, based on the nC60 colloidal size range, strongly depend on the method of the sample filtration. Copyright © 2017 Elsevier Inc. All rights reserved.

  13. Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xue B.; Woo, Hin-koon; Wang, Lai S.

    2005-08-01

    We demonstrate vibrational cooling of anions via collisions with a background gas in an ion trap attached to a cryogenically controlled cold head (10 ? 400 K). Photoelectron spectra of vibrationally cold C60- anions, produced by electrospray ionization and cooled in the cold ion trap, have been obtained. Relative to spectra taken at room temperature, vibrational hot bands are completely eliminated, yielding well resolved vibrational structures and a more accurate electron affinity for neutral C60. The electron affinity of C60 is measured to be 2.683 ? 0.008 eV. The cold spectra reveal complicated vibrational structures for the transition to the C60 ground state due to the Jahn-Teller effect in the ground state of C60-. Vibrational excitations in the two Ag modes and eight Hg modes are observed, providing ideal data to assess the vibronic couplings in C60-.

  14. Spatially resolved, substrate-induced rectification in C60 bilayers on copper

    Science.gov (United States)

    Smerdon, J. A.; Darancet, P.; Guest, J. R.

    2017-03-01

    We demonstrate rectification ratios (RR) of ≳1000 at biases of 1.3 V in bilayers of C60 deposited on copper. Using scanning tunneling spectroscopy and first-principles calculations, we show that the strong coupling between C60 and the Cu(111) surface leads to the metallization of the bottom C60 layer, while the molecular orbitals of the top C60 are essentially unaffected. Due to this substrate-induced symmetry breaking and to a tunneling transport mechanism, the system behaves as a hole-blocking layer, with a spatial dependence of the onset voltage on intra-layer coordination. Together with previous observations of strong electron-blocking character of pentacene/C60 bilayers on Cu(111), this work further demonstrates the potential of strongly hybridized, C60-coated electrodes to harness the electrical functionality of molecular components.

  15. Fullerene C60 nanoparticles ameliorated cyclophosphamide-induced acute hepatotoxicity in rats.

    Science.gov (United States)

    Elshater, Abd-Elraheim A; Haridy, Mohie A M; Salman, Muhammad M A; Fayyad, Asmaa S; Hammad, Seddik

    2017-10-25

    Cyclophosphamide (CP), a chemotherapeutic agent, induces hepatotoxicity as one of its side effects. Therefore, the aim of the present study is to investigate the potential hepatoprotective effects of fullerene C60 nanoparticles (C60) against the high toxic dose of CP. Twenty five albino rats were randomly assigned to 5 groups (n=5 per group). Group 1 served as a control. Group 2 received 200mg/kg of CP once intraperitoneally, while group 3 treated with the same CP dose plus C60 (4mgkg, orally) daily for 10days. Group 4 exposed CP and ZnCl2 (4mgkg, orally) daily for 10days. Group 5 exposed to CP and co-treated with C60 and ZnCl2. One day after last treatment, blood and livers were collected for hematological, biochemical and histopathological investigations. C60 normalized significantly RBCs, HB, PCV, WBCs and platelets numbers compared to CP-exposed rats. Moreover, liver enzymes namely ALT, AST and ALP revealed that CP elevated their levels and C60 significantly (pC60 treatment. In addition, antioxidant systems e.g. GSH, CAT and SOD were depleted from liver tissue due to CP toxicity these were recovered by C60 administration. The hepatoprotective effects of C60 on tested parameters were comparable with ZnCl2 and neither additive nor synergistic effect was observed. Histopathogically, severe liver degeneration was recorded after CP treatment, however, only mild changes were observed after C60 administration. Our data suggest that C60 improves both blood and hepatic parameters altered by cyclophosphamide-induced toxicities. The current study is of clinical relevance particularly, application of C60 as a monotherapy or in combination to ameliorate the CP side effects in cancer-treated patients. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  16. Study of the interaction of C60 fullerene with human serum albumin in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Li, Song [Vanderbilt University; Zhao, Xiongce [National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health; Mo, Yiming [ORNL; Cummings, Peter T [ORNL; Heller, William T [ORNL

    2013-01-01

    Concern about the toxicity of engineered nanoparticles, such as the prototypical nanomaterial C60 fullerene, continues to grow. While evidence continues to mount that C60 and its derivatives may pose health hazards, the specific molecular interactions of these particles with biological macromolecules require further investigation. To better understand the interaction of C60 with proteins, the protein human serum albumin (HSA) was studied in solution with C60 at C60:HSA molar ratios ranging from 1:2 to 4:1. HSA is the major protein component of blood plasma and plays a role in a variety of functions, such as the maintenance of blood pH and pressure. The C60-HSA interaction was probed by a combination of circular dichroism (CD) spectroscopy, small-angle neutron scattering (SANS) and atomistic molecular dynamics (MD) simulations to understand C60-driven changes in the structure of HSA in solution. The CD spectroscopy demonstrates that the secondary structure of the protein decreases in -helical content in response to the presence of C60. Similarly, C60 produces subtle changes in the solution conformation of HSA, as evidenced by the SANS data and MD. The data do not indicate that C60 is causing a change in the oligomerization state of the protein. Taken together results demonstrate that C60 interacts with HSA, but it does not strongly perturb the structure of the protein by unfolding it or inducing aggregation, suggesting a mechanism for transporting C60 throughout the body to accumulate in various tissues.

  17. Hybridization-Induced Carrier Localization at the C60/ZnO Interface

    Energy Technology Data Exchange (ETDEWEB)

    Kelly, Leah L.; Racke, David A.; Kim, Hyungchul; Ndione, Paul; Sigdel, Ajaya K.; Berry, Joseph J.; Graham, Samuel; Nordlund, Dennis; Monti, Oliver L. A.

    2016-05-25

    Electronic coupling and ground-state charge transfer at the C60/ZnO hybrid interface is shown to localize carriers in the C60 phase. This effect, revealed by resonant X-ray photoemission, arises from interfacial hybridization between C60 and ZnO. Such localization at carrier-selective electrodes and interlayers may lead to severely reduced carrier harvesting efficiencies and increased recombination rates in organic electronic devices.

  18. Evidence for Stable High Temperature Ferromagnetism in Fluorine Treated C60

    Science.gov (United States)

    2013-01-01

    Evidence for Stable High Temperature Ferromagnetism in Fluorine Treated C60 Rajen Patel and Frank J. Owens...microscopy, and ferromagnetic resonance that exposure of C60 to fluorine at 160 0C produces a stable ferromagnetic material with a Curie temperature well...has C60 imbedded in it. Based on previous experimental observations and molecular orbital calculations, it is suggested that the ferromagnetism is

  19. Preparation of Composite Films of a Conjugated Polymer and C60NWs and Their Photovoltaic Application

    OpenAIRE

    Takatsugu Wakahara; Kun’ichi Miyazawa; Osamu Ito; Nobutaka Tanigaki

    2016-01-01

    Composite films of conjugated polymers, such as poly[2-methoxy-5-(3′,7′-dimethyloctyloxy)-1,4-phenylenevinylene] (MDMO-PPV) and poly(3-hexylthiophene) (P3HT), with C60 nanowhiskers (C60NWs) were prepared. The photoluminescence originating from the conjugated MDMO-PPV polymers was effectively quenched in the composite film, indicating a strong interaction between the conjugated polymer and C60NWs. The photovoltaic devices were fabricated using C60NW (conjugated polymer) composite films, result...

  20. Highly Crystalline Mesoporous C60 with Ordered Pores: A Class of Nanomaterials for Energy Applications.

    Science.gov (United States)

    Benzigar, Mercy R; Joseph, Stalin; Ilbeygi, Hamid; Park, Dae-Hwan; Sarkar, Sujoy; Chandra, Goutam; Umapathy, Siva; Srinivasan, Sampath; Talapaneni, Siddulu Naidu; Vinu, Ajayan

    2017-11-08

    Highly ordered mesoporous C60 with a well-ordered porous structure and a high crystallinity is prepared through the nanohard templating method using a saturated solution of C60 in 1-chloronaphthalene (51 mg mL-1 ) as a C60 precursor and SBA-15 as a hard template. The high solubility of C60 in 1-chloronaphthalene helps not only to encapsulate a huge amount of the C60 into the mesopores of the template but also supports the oligomerization of C60 and the formation of crystalline walls made of C60 . The obtained mesoporous C60 exhibits a rod-shaped morphology, a high specific surface area (680 m2  g-1 ), tuneable pores, and a highly crystalline wall structure. This exciting ordered mesoporous C60 offers high supercapacitive performance and a high selectivity to H2 O2 production and methanol tolerance for ORR. This simple strategy could be adopted to make a series of mesoporous fullerenes with different structures and carbon atoms as a new class of energy materials. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. C60(Nd) nanoparticles enhance chemotherapeutic susceptibility of cancer cells by modulation of autophagy

    Energy Technology Data Exchange (ETDEWEB)

    Wei Pengfei; Zhang Li; Man Na; Wen Longping [Hefei National Laboratory for Physical Sciences at Microscale and School of Life Sciences, University of Science and Technology of China, Hefei, Anhui (China); Lu Yang, E-mail: lpwen@ustc.edu.cn [Division of Nanomaterials and Chemistry, Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemistry, University of Science and Technology of China, Hefei, Anhui (China)

    2010-12-10

    Autophagy, an evolutionally conserved intracellular process degrading cytoplasmic proteins and organelles for recycling, has become one of the most remarkable strategies applied in cancer research. The fullerene C60 nanoparticle (nC60) has been shown to induce autophagy and sensitize chemotherapeutic killing of cancer cells, but the details still remain unknown. Here we show that a water-dispersed nanoparticle solution of derivatized fullerene C60, C60(Nd) nanoparticles (nC60(Nd)), has greater potential in inducing autophagy and sensitizing chemotherapeutic killing of both normal and drug-resistant cancer cells than nC60 does in an autophagy-dependent fashion. Additionally we further demonstrated that autophagy induced by nC60/C60(Nd) and Rapamycin had completely different roles in cancer chemotherapy. Our results, for the first time, revealed a novel and more potent derivative of the C60 nanoparticle in enhancing the cytotoxicity of chemotherapeutic agents and reducing drug resistance through autophagy modulation, which may ultimately lead to novel therapeutic strategies in cancer therapy.

  2. Preparation and structure of the alkali-metal fulleride A4C60

    Science.gov (United States)

    Fleming, R. M.; Rosseinsky, M. J.; Ramirez, A. P.; Murphy, D. W.; Tully, J. C.; Haddon, R. C.; Siegrist, T.; Tycko, R.; Glarum, S. H.; Marsh, P.; Dabbagh, G.; Zahurak, S. M.; Makhija, A. V.; Hampton, C.

    1991-08-01

    SUPERCONDUCTING K3C60 (ref. 1) has been shown2 to have an intercalated face-centred cubic (f.c.c.) structure, and other A3C60 compounds (where A is K, Rb or mixtures of K, Rb and/or Cs) form an isostructural series with superconducting transition temperatures up to 31.3 K (ref. 3). Recently we reported4 13C NMR studies of K x C60 for x<3, and concluded that the system contained two phases (x = 0 and x = 3) for 0C60 in the range 3C60 (refs 2, 3) and body-centred cubic A6C60 (ref. 5), A4C60 (where A is K, Rb, Cs) has a body-centred tetragonal structure. We show that all of the experimentally observed phases of A x C60 can be predicted solely on the basis of electrostatic considerations. We have found no evidence for superconductivity in A4C60.

  3. Behaviour of fullerenes (C60) in the terrestrial environment: potential release from biosolids-amended soils.

    Science.gov (United States)

    Navarro, Divina A; Kookana, Rai S; Kirby, Jason K; Martin, Sheridan M; Shareef, Ali; Du, Jun; McLaughlin, Mike J

    2013-11-15

    Owing of their wide-range of commercial applications, fullerene (C60) nanoparticles, are likely to reach environments through the application of treated sludge (biosolids) from wastewater treatment plants to soils. We examined the release behaviour of C60 from contaminated biosolids added to soils with varying physicochemical characteristics. Incubation studies were carried out in the dark for up to 24 weeks, by adding biosolids spiked (1.5mg/kg) with three forms of C60 (suspended in water, in humic acid, and precipitated/particulate) to six contrasting soils. Leaching of different biosolids+soil systems showed that only small fractions of C60 (<5% of applied amount) were released, depending on incubation time and soil properties (particularly dissolved organic carbon content). Release of C60 from unamended soils was greater (at least twice as much) than from biosolids-amended soils. The form of C60 used to spike the biosolids had no significant effect on the release of C60 from the different systems. Contact time of C60 in these systems only slightly increased the apparent release up to 8 weeks, followed by a decrease to 24 weeks. Mass balance analysis at the completion of the experiment revealed that 20-60% of the initial C60 applied could not be accounted for in these systems; the reasons for this are discussed. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  4. First-principles computational studies of alkali-doped C60 fullerides. Final technical report, 1 Jan 91-1 Jan 92

    Energy Technology Data Exchange (ETDEWEB)

    Erwin, S.C.

    1992-04-06

    Researchers at AT and T Bell Laboratories reported the discovery of superconductivity at 18 K in a potassium-doped fullerene solid, KxC60. This marked a major turning point in the young history of the C60 molecule 'buckminsterfullerene': from a hypothetical molecular (1985), to small-scale (mg) production of crystalline powders (1988), to large-scale synthesis (1990), to a material with the highest transition temperature of any molecular superconductor. This history represents only one of many research lines. Concurrently with the work at AT and T on partial doping, researchers at the Laboratory for Research on the Structure of Matter at the University of Pennsylvania were doping solid C60 to saturation with potassium. The resulting pure phase, K6C60, was characterized by x-ray diffraction in April 1991: the lattice was body-centered cubic, with the C60 molecules essentially undistorted, orientationally ordered, and each surrounded by a cage of 24 K atoms. Nothing was known about the electronic structure at this early stage.

  5. Photodynamic inactivation of bacteria using novel electrogenerated porphyrin-fullerene C60 polymeric films.

    Science.gov (United States)

    Ballatore, M Belén; Durantini, Javier; Gsponer, Natalia S; Suarez, María B; Gervaldo, Miguel; Otero, Luis; Spesia, Mariana B; Milanesio, M Elisa; Durantini, Edgardo N

    2015-06-16

    A porphyrin-fullerene C60 dyad (TCP-C60) substituted by carbazoyl groups was used to obtain electrogenerated polymeric films on optically transparent indium tin oxide (ITO) electrodes. This approach produced stable and reproducible polymers, holding fullerene units. The properties of this film were compared with those formed by layers of TCP/TCP-C60 and TCP/ZnTCP. Absorption spectra of the films presented the Soret and Q bands of the corresponding porphyrins. The TCP-C60 film produced a high photodecomposition of 2,2-(anthracene-9,10-diyl)bis(methylmalonate), which was used to detect singlet molecular oxygen O2((1)Δg) production in water. In addition, the TCP-C60 film induced the reduction of nitro blue tetrazolium to diformazan in the presence of NADH, indicating the formation of superoxide anion radical. Moreover, photooxidation of L-tryptophan mediated by TCP-C60 films was found in water. In biological media, photoinactivation of Staphylococcus aureus was evaluated depositing a drop with 2.5 × 10(3) cells on the films. After 30 min irradiation, no colony formation was detected using TCP-C60 or TCP/TCP-C60 films. Furthermore, photocytotoxic activity was observed in cell suspensions of S. aureus and Escherichia coli. The irradiated TCP-C60 film produced a 4 log decrease of S. aureus survival after 30 min. Also, a 4 log reduction of E. coli viability was obtained using the TCP-C60 film after 60 min irradiation. Therefore, the TCP-C60 film is an interesting and versatile photodynamic active surface to eradicate bacteria.

  6. Fullerene C60 Penetration into Leukemic Cells and Its Photoinduced Cytotoxic Effects

    Science.gov (United States)

    Franskevych, D.; Palyvoda, K.; Petukhov, D.; Prylutska, S.; Grynyuk, I.; Schuetze, C.; Drobot, L.; Matyshevska, O.; Ritter, U.

    2017-01-01

    Fullerene C60 as a representative of carbon nanocompounds is suggested to be promising agent for application in photodynamic therapy due to its unique physicochemical properties. The goal of this study was to estimate the accumulation of fullerene C60 in leukemic cells and to investigate its phototoxic effect on parental and resistant to cisplatin leukemic cells. Stable homogeneous water colloid solution of pristine C60 with average 50-nm diameter of nanoparticles was used in experiments. Fluorescent labeled C60 was synthesized by covalent conjugation of C60 with rhodamine B isothiocyanate. The results of confocal microscopy showed that leukemic Jurkat cells could effectively uptake fullerene C60 from the medium. Light-emitting diode lamp (100 mW cm-2, λ = 420-700 nm) was used for excitation of accumulated C60. A time-dependent decrease of viability was detected when leukemic Jurkat cells were exposed to combined treatment with C60 and visible light. The cytotoxic effect of photoexcited C60 was comparable with that induced by H2O2, as both agents caused 50% decrease of cell viability at 24 h at concentrations about 50 μM. Using immunoblot analysis, protein phosphotyrosine levels in cells were estimated. Combined action of C60 and visible light was followed by decrease of cellular proteins phosphorylation on tyrosine residues though less intensive as compared with that induced by H2O2 or protein tyrosine kinase inhibitor staurosporine. All tested agents reduced phosphorylation of 55, 70, and 90 kDa proteins while total suppression of 26 kDa protein phosphorylation was specific only for photoexcited C60.

  7. Synthesis, Structure, and Properties of the Fullerene C60 Salt of Crystal Violet, (CV(+) )(C60 (.-) )⋅0.5 C6 H4 Cl2 , which Contained Closely Packed Zigzagged C60 (.-) Chains.

    Science.gov (United States)

    Konarev, Dmitri V; Kuzmin, Alexey V; Khasanov, Salavat S; Ishikawa, Manabu; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N

    2016-06-06

    The reduction of fullerene C60 by zinc dust in the presence of crystal violet cations (CV(+) ) yielded a deep-blue solution, from which crystals of (CV(+) )(C60 (.-) )⋅0.5 C6 H4 Cl2 (1) were obtained by slow mixing with n-hexane. The salt contained isolated, closely packed zigzagged chains that were composed of C60 (.-) radical anions with a uniform interfullerene center-to-center distance of 9.98 Å. In spite of the close proximity of the fullerenes, they did not dimerize, owing to spatial separation by the phenyl substituents of CV(+) . The room-temperature conductivity of compound 1 was 3×10(-2)  S cm(-1) along the fullerene chains. The salt exhibited semiconducting behavior, with an activation energy of Ea =167 meV. Spins localized on C60 (.-) were antiferromagnetically coupled within the fullerene chains, with a Weiss temperature of -19 K without long-range magnetic ordering down to 1.9 K. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Infrared Spectroscopic Study of Phase Transisions in A1c60 Compounds (a=K,Rb,Cs)

    OpenAIRE

    Koller, Daniel; Martin, Michael C.; Mihaly, Laszlo

    1994-01-01

    Optical measurements on doped C$_{60}$ films provide evidence for a transition from a high temperature conducting phase to a low temperature insulating phase in quenched Rb$_1$C$_{60}$ and K$_1$C$_{60}$ compounds, while Cs$_1$C$_{60}$ did not exhibit this behavior. For slow cooled samples our study confirms earlier results indicating phase separation of K$_1$C$_{60}$ to K$_3$C$_{60}$ and C$_{60}$, and the formation of a new Rb$_1$C$_{60}$ phase at low temperatures. Upon slow cooling Cs$_1$C$_...

  9. Spectroscopic and theoretical studies on the structural, electronic, and optical properties of zinc octaethylporphyrin/C60 co-deposited films.

    Science.gov (United States)

    Onoe, Jun; Watanabe, Shinta; Kato, Shiro; Nakaya, Masato; Bucher, Jean-Pierre

    2017-12-07

    We have examined the structural, electronic, and optical properties of zinc-octaethylporphyrin [Zn(OEP)]/C60 co-deposited films to elucidate the donor (D)-acceptor (A) interactions at the D/A interface of heterojunction organic solar cells (OSCs), using Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, and photoluminescence (PL) spectroscopy in combination with first-principles and semi-empirical calculations. The FT-IR and XRD results indicated that Zn(OEP) and C60 were mixed with each other at the molecular level in the co-deposited film. The theoretical calculations suggested that in the interfacial region, it is energetically preferable for the C60 molecule to face the center of the planar structure of Zn(OEP) at a distance of 2.8 Å rather than the edge of the structure at a distance of 5.0 Å. After consideration of the C60 solvent effects, this coordination model for C60-Zn(OEP) adequately explained the line shift of the UV-vis peaks with respect to the proportion of C60 in the co-deposited films. A comparison of the energy level diagrams of Zn(OEP) before and after the interaction with C60 revealed that the LUMO, HOMO, and HOMO-1 were significantly affected by the interaction with C60. In particular, the HOMO-1 wave function became spread over a portion of C60, although the charge transfer between Zn(OEP) and C60 was almost negligible. Since no PL peaks (S1 → S0) from the excited Soret band of Zn(OEP) were observed for the Zn(OEP)/C60 co-deposited films, the D/A mixing layers played a crucial role in completely dissolving the photogenerated excitons to electrons-hole pairs that cause the short-circuit current, which is relevant to improving the energy conversion efficiency of OSCs.

  10. Spectroscopic and theoretical studies on the structural, electronic, and optical properties of zinc octaethylporphyrin/C60 co-deposited films

    Science.gov (United States)

    Onoe, Jun; Watanabe, Shinta; Kato, Shiro; Nakaya, Masato; Bucher, Jean-Pierre

    2017-12-01

    We have examined the structural, electronic, and optical properties of zinc-octaethylporphyrin [Zn(OEP)]/C60 co-deposited films to elucidate the donor (D)-acceptor (A) interactions at the D/A interface of heterojunction organic solar cells (OSCs), using Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, and photoluminescence (PL) spectroscopy in combination with first-principles and semi-empirical calculations. The FT-IR and XRD results indicated that Zn(OEP) and C60 were mixed with each other at the molecular level in the co-deposited film. The theoretical calculations suggested that in the interfacial region, it is energetically preferable for the C60 molecule to face the center of the planar structure of Zn(OEP) at a distance of 2.8 Å rather than the edge of the structure at a distance of 5.0 Å. After consideration of the C60 solvent effects, this coordination model for C60-Zn(OEP) adequately explained the line shift of the UV-vis peaks with respect to the proportion of C60 in the co-deposited films. A comparison of the energy level diagrams of Zn(OEP) before and after the interaction with C60 revealed that the LUMO, HOMO, and HOMO-1 were significantly affected by the interaction with C60. In particular, the HOMO-1 wave function became spread over a portion of C60, although the charge transfer between Zn(OEP) and C60 was almost negligible. Since no PL peaks (S1 → S0) from the excited Soret band of Zn(OEP) were observed for the Zn(OEP)/C60 co-deposited films, the D/A mixing layers played a crucial role in completely dissolving the photogenerated excitons to electrons-hole pairs that cause the short-circuit current, which is relevant to improving the energy conversion efficiency of OSCs.

  11. Accurate Intermolecular Potential for the C60 Dimer: The Performance of Different Levels of Quantum Theory.

    Science.gov (United States)

    Sharapa, Dmitry I; Margraf, Johannes T; Hesselmann, Andreas; Clark, Timothy

    2017-01-10

    The self-assembly of molecular building blocks is a promising route to low-cost nanoelectronic devices. It would be very appealing to use computer-aided design to identify suitable molecules. However, molecular self-assembly is guided by weak interactions, such as dispersion, which have long been notoriously difficult to describe with quantum chemical methods. In recent years, several viable techniques have emerged, ranging from empirical dispersion corrections for DFT to fast perturbation and coupled-cluster theories. In this work, we test these methods for the dimer of the prototypical building block for nanoelectronics, C60-fullerene. Benchmark quality data is obtained from DFT-based symmetry-adapted perturbation theory (SAPT), the adiabatic-connection fluctuation dissipation (ACFD) theorem using an adiabatic LDA kernel, and domain-based local pair natural orbital (DLPNO) coupled-pair and coupled-cluster methods. These benchmarks are used to evaluate economical dispersion-corrected DFT methods, double-hybrid DFT functionals, and second-order Møller-Plesset theory. Furthermore, we provide analytical fits to the benchmark interaction curves, which can be used for a coarse-grain description of fullerene self-assembly. These analytical expressions differ significantly from those reported previously based on bulk data.

  12. Complex of C60 Fullerene with Doxorubicin as a Promising Agent in Antitumor Therapy.

    Science.gov (United States)

    Prylutska, Svitlana V; Skivka, Larysa M; Didenko, Gennadiy V; Prylutskyy, Yuriy I; Evstigneev, Maxim P; Potebnya, Grygoriy P; Panchuk, Rostyslav R; Stoika, Rostyslav S; Ritter, Uwe; Scharff, Peter

    2015-12-01

    The main aim of this work was to evaluate the effect of doxorubicin in complex with C60 fullerene (C60 + Dox) on the growth and metastasis of Lewis lung carcinoma in mice and to perform a primary screening of the potential mechanisms of C60 + Dox complex action. We found that volume of tumor from mice treated with the C60 + Dox complex was 1.4 times less than that in control untreated animals. The number of metastatic foci in lungs of animals treated with C60 + Dox complex was two times less than that in control untreated animals. Western blot analysis of tumor lysates revealed a significant decrease in the level of heat-shock protein 70 in animals treated with C60 + Dox complex. Moreover, the treatment of tumor-bearing mice was accompanied by the increase of cytotoxic activity of immune cells. Thus, the potential mechanisms of antitumor effect of C60 + Dox complex include both its direct action on tumor cells by inducing cell death and increasing of stress sensitivity and an immunomodulating effect. The obtained results provide a scientific basis for further application of C60 + Dox nanocomplexes as treatment agents in cancer chemotherapy.

  13. Can CF3-Functionalized La@C60 Be Isolated Experimentally and Become Superconducting?

    Science.gov (United States)

    Guan, Jie; Tománek, David

    2017-06-01

    Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory calculations to compare the stability and electronic structure of C(60) and the La@C(60) endohedral metallofullerene to their counterparts functionalized by CF(3). We found that CF(3) radicals favor binding to C(60) and La@C(60), and have identified the most stable isomers. Structures with an even number m of radicals are energetically preferred for C(60) and structures with odd m for La@C(60) due to the extra charge on the fullerene. This is consistent with a wide HOMO-LUMO gap in La@C(60)(CF(3))(m) with odd m, causing extra stabilization in the closed-shell electronic configuration. CF(3) radicals are both stabilizing agents and molecular separators in a metallic crystal, which could increase the critical temperature for superconductivity.

  14. Effects of C60 nanoparticle exposure on earthworms (Lumbricus rubellus) and implications for population dynamics

    NARCIS (Netherlands)

    Ploeg, van der M.J.C.; Baveco, J.M.; Hout, van der A.; Rietjens, I.M.C.M.; Brink, van den N.W.

    2011-01-01

    Effects of C60 nanoparticles (nominal concentrations 0, 15.4 and 154 mg/kg soil) on mortality, growth and reproduction of Lumbricus rubellus earthworms were assessed. C60 exposure had a significant effect on cocoon production, juvenile growth rate and mortality. These endpoints were used to model

  15. Carboxylic Acid Fullerene (C60) Derivatives Attenuated Neuroinflammatory Responses by Modulating Mitochondrial Dynamics.

    Science.gov (United States)

    Ye, Shefang; Zhou, Tong; Cheng, Keman; Chen, Mingliang; Wang, Yange; Jiang, Yuanqin; Yang, Peiyan

    2015-12-01

    Fullerene (C60) derivatives, a unique class of compounds with potent antioxidant properties, have been reported to exert a wide variety of biological activities including neuroprotective properties. Mitochondrial dynamics are an important constituent of cellular quality control and function, and an imbalance of the dynamics eventually leads to mitochondria disruption and cell dysfunctions. This study aimed to assess the effects of carboxylic acid C60 derivatives (C60-COOH) on mitochondrial dynamics and elucidate its associated mechanisms in lipopolysaccharide (LPS)-stimulated BV-2 microglial cell model. Using a cell-based functional screening system labeled with DsRed2-mito in BV-2 cells, we showed that LPS stimulation led to excessive mitochondrial fission, increased mitochondrial localization of dynamin-related protein 1 (Drp1), both of which were markedly suppressed by C60-COOH pretreatment. LPS-induced mitochondria reactive oxygen species (ROS) generation and collapse of mitochondrial membrane potential (ΔΨm) were also significantly inhibited by C60-COOH. Moreover, we also found that C60-COOH pretreatment resulted in the attenuation of LPS-mediated activation of nuclear factor (NF)-κB and mitogen-activated protein kinase (MAPK) signaling, as well as the production of pro-inflammatory mediators. Taken together, these findings demonstrated that carboxylic acid C60 derivatives may exert neuroprotective effects through regulating mitochondrial dynamics and functions in microglial cells, thus providing novel insights into the mechanisms of the neuroprotective properties of carboxylic acid C60 derivatives.

  16. Resonant-optical-second-harmonic generation from thin C60 films

    NARCIS (Netherlands)

    Koopmans, Bert; Anema, Anton; Jonkman, Harry T.; Sawatzky, George A.; Woude, Folkert van der

    1993-01-01

    We studied the optical-second-harmonic generation from thin C60 films, using a combination of frequency-, rotational-, angular-, and film-thickness-dependent measurements. We present a method to resolve the phase of χ(2) by exploiting the interference between the C60 overlayer contribution and the

  17. Switching of the triplet excited state of rhodamine-C60 dyads.

    Science.gov (United States)

    Wang, Fen; Cui, Xiaoneng; Lou, Zhangrong; Zhao, Jianzhang; Bao, Ming; Li, Xingwei

    2014-12-21

    Acid-switching of the triplet excited state in rhodamine-C60 dyads was achieved. The rhodamine moiety acts as an acid-activated visible light-harvesting antenna and C60 as the singlet energy acceptor and the spin converter, and production of the triplet state was enhanced in the presence of acid.

  18. Origin of molecular orbital splitting of C-60 on Al(110)

    NARCIS (Netherlands)

    Schiessling, J; Stener, M; Balasubramanian, T; Kjeldgaard, L; Decleva, P; Nordgren, J; Bruhwiler, PA

    2004-01-01

    We have investigated the C-60 monolayer on Al(l 10) with angle-dependent photoelectron spectroscopy. We find that orbital components have different angular distributions. Calculations of cross sections of the highest occupied molecular orbital components for free, oriented C-60 are found to describe

  19. Anion-Dependent Aggregate Formation and Charge Behavior of Colloidal Fullerenes (n-C60)

    Science.gov (United States)

    The fate and transport of colloidal fullerenes (n-C60) in the environment is likely to be guided by electrokinetic and aggregation behavior. In natural water bodies inorganic ions exert significant effects in determining the size and charge of n-C60 nanoparticles. Although the ef...

  20. Surface Energy of C60 and the Interfacial Interactions in Aqueous Systems

    Science.gov (United States)

    The surface free energy components of C60 powder in the form of compressed pellets were determined by sessile drop contact angle measurements. Based on van Oss-Chaudhury-Good model to Young-Dupre equation, the surface energy of C60 and the contributions of the apolar (Lifshitz-v...

  1. Chemical grafting of Co9S8 onto C60 for hydrogen spillover and storage.

    Science.gov (United States)

    Han, Lu; Qin, Wei; Zhou, Jia; Jian, Jiahuang; Lu, Songtao; Wu, Xiaohong; Fan, Guohua; Gao, Peng; Liu, Boyu

    2017-04-20

    Metal modified C60 is considered to be a potential hydrogen storage medium due to its high theoretical capacity. Research interest is growing in various hybrid inorganic compounds-C60. While the design and synthesis of a novel hybrid inorganic compound-C60 is difficult to attain, it has been theorized that the atomic hydrogen could transfer from the inorganic compound to the adjacent C60 surfaces via spillover and surface diffusion. Here, as a proof of concept experiment, we graft Co9S8 onto C60via a facile high energy ball milling process. The Raman, XPS, XRD, TEM, HTEM and EELS measurements have been conducted to evaluate the composition and structure of the pizza-like hybrid material. In addition, the electrochemical measurements and calculated results demonstrate that the chemical "bridges" (C-S bonds) between these two materials enhance the binding strength and, hence, facilitate the hydriding reaction of C60 during the hydrogen storage process. As a result, an increased hydrogen storage capacity of 4.03 wt% is achieved, along with a favorable cycling stability of ∼80% after 50 cycles. Excluding the direct hydrogen storage contribution from Co9S8 in the hybrid paper, the hydrogen storage ability of C60 was enhanced by 5.9× through the hydriding reaction caused by the Co9S8 modifier. Based on these experimental measurements and theoretical calculations, the unique chemical structure reported here could potentially inspire other C60-based advanced hybrids.

  2. Effects of humic and fulvic acids on aggregation of aqu/nC60 nanoparticles

    Science.gov (United States)

    Aggregation of fullerene nanoparticles (nC60) is a fundamental process influencing its environmental fate and transport, and toxicity. Using time-resolved dynamic light scattering we systematically investigated aggregation kinetics of nC60 generated from extended mixing in water ...

  3. Growth of large, defect-free pure C60 single crystals

    Science.gov (United States)

    Meng, R. L.; Ramirez, D.; Jiang, X.; Chow, P. C.; Diaz, C.; Matsuishi, K.; Moss, S. C.; Hor, P. H.; Chu, C. W.

    1991-01-01

    Millimeter-sized single crystals of C60 were grown by sublimation of C60 powder in a vacuum for 6-24 h. The crystals had excellent facets, were free of C70 or solvent, and showed face-centered cubic symmetry with a very small mosaic spread down to 0.01 deg.

  4. Complex of C60 Fullerene with Doxorubicin as a Promising Agent in Antitumor Therapy

    Science.gov (United States)

    Prylutska, Svitlana V.; Skivka, Larysa M.; Didenko, Gennadiy V.; Prylutskyy, Yuriy I.; Evstigneev, Maxim P.; Potebnya, Grygoriy P.; Panchuk, Rostyslav R.; Stoika, Rostyslav S.; Ritter, Uwe; Scharff, Peter

    2015-12-01

    The main aim of this work was to evaluate the effect of doxorubicin in complex with C60 fullerene (C60 + Dox) on the growth and metastasis of Lewis lung carcinoma in mice and to perform a primary screening of the potential mechanisms of C60 + Dox complex action. We found that volume of tumor from mice treated with the C60 + Dox complex was 1.4 times less than that in control untreated animals. The number of metastatic foci in lungs of animals treated with C60 + Dox complex was two times less than that in control untreated animals. Western blot analysis of tumor lysates revealed a significant decrease in the level of heat-shock protein 70 in animals treated with C60 + Dox complex. Moreover, the treatment of tumor-bearing mice was accompanied by the increase of cytotoxic activity of immune cells. Thus, the potential mechanisms of antitumor effect of C60 + Dox complex include both its direct action on tumor cells by inducing cell death and increasing of stress sensitivity and an immunomodulating effect. The obtained results provide a scientific basis for further application of C60 + Dox nanocomplexes as treatment agents in cancer chemotherapy.

  5. C60fullerene as promising therapeutic agent for correcting and preventing skeletal muscle fatigue.

    Science.gov (United States)

    Prylutskyy, Yurij I; Vereshchaka, Inna V; Maznychenko, Andriy V; Bulgakova, Nataliya V; Gonchar, Olga O; Kyzyma, Olena A; Ritter, Uwe; Scharff, Peter; Tomiak, Tomasz; Nozdrenko, Dmytro M; Mishchenko, Iryna V; Kostyukov, Alexander I

    2017-01-13

    Bioactive soluble carbon nanostructures, such as the C 60 fullerene can bond with up to six electrons, thus serving by a powerful scavenger of reactive oxygen species similarly to many natural antioxidants, widely used to decrease the muscle fatigue effects. The aim of the study is to define action of the pristine C 60 fullerene aqueous colloid solution (C 60 FAS), on the post-fatigue recovering of m. triceps surae in anaesthetized rats. During fatigue development, we observed decrease in the muscle effort level before C 60 FAS administration. After the application of C 60 FAS, a slower effort decrease, followed by the prolonged retention of a certain level, was recorded. An analysis of the metabolic process changes accompanying muscle fatigue showed an increase in the oxidative stress markers H 2 O 2 (hydrogen peroxide) and TBARS (thiobarbituric acid reactive substances) in relation to the intact muscles. After C 60 FAS administration, the TBARS content and H 2 O 2 level were decreased. The endogenous antioxidant system demonstrated a similar effect because the GSH (reduced glutathione) in the muscles and the CAT (catalase) enzyme activity were increased during fatigue. C 60 FAS leads to reduction in the recovery time of the muscle contraction force and to increase in the time of active muscle functioning before appearance of steady fatigue effects. Therefore, it is possible that C 60 FAS affects the prooxidant-antioxidant muscle tissue homeostasis, subsequently increasing muscle endurance.

  6. Fullerene C60 Penetration into Leukemic Cells and Its Photoinduced Cytotoxic Effects.

    Science.gov (United States)

    Franskevych, D; Palyvoda, K; Petukhov, D; Prylutska, S; Grynyuk, I; Schuetze, C; Drobot, L; Matyshevska, O; Ritter, U

    2017-12-01

    Fullerene C60 as a representative of carbon nanocompounds is suggested to be promising agent for application in photodynamic therapy due to its unique physicochemical properties. The goal of this study was to estimate the accumulation of fullerene C60 in leukemic cells and to investigate its phototoxic effect on parental and resistant to cisplatin leukemic cells. Stable homogeneous water colloid solution of pristine C60 with average 50-nm diameter of nanoparticles was used in experiments. Fluorescent labeled C60 was synthesized by covalent conjugation of C60 with rhodamine B isothiocyanate. The results of confocal microscopy showed that leukemic Jurkat cells could effectively uptake fullerene C60 from the medium. Light-emitting diode lamp (100 mW cm-2, λ = 420-700 nm) was used for excitation of accumulated C60. A time-dependent decrease of viability was detected when leukemic Jurkat cells were exposed to combined treatment with C60 and visible light. The cytotoxic effect of photoexcited C60 was comparable with that induced by H2O2, as both agents caused 50% decrease of cell viability at 24 h at concentrations about 50 μM. Using immunoblot analysis, protein phosphotyrosine levels in cells were estimated. Combined action of C60 and visible light was followed by decrease of cellular proteins phosphorylation on tyrosine residues though less intensive as compared with that induced by H2O2 or protein tyrosine kinase inhibitor staurosporine. All tested agents reduced phosphorylation of 55, 70, and 90 kDa proteins while total suppression of 26 kDa protein phosphorylation was specific only for photoexcited C60.The cytotoxic effect of C60 in combination with visible light irradiation was demonstrated also on leukemic L1210 cells both sensitive and resistant to cisplatin. It was shown that relative value of mitochondrial membrane potential measured with tetramethylrhodamine ethyl ester perchlorate (TMRE) probe was lower in resistant cells in comparison with

  7. Lix@C60: Calculations of the Encapsulation Energetics and Thermodynamics

    Directory of Open Access Journals (Sweden)

    Shigeru Nagase

    2008-09-01

    Full Text Available Li@C60 and Li@C70 can be prepared and thus, their calculations at higher levels of theory are also of interest. In the report, the computations are carried out on Li@C60, Li2@C60 and Li3@C60 with the B3LYP density-functional theory treatment in the standard 3-21G and 6-31G* basis sets. The computed energetics suggests that Lix@C60 species may be produced for a few small x values if the Li pressure is enhanced sufficiently. In order to check the suggestion, a deeper computational evaluation of the encapsulation thermodynamics is carried out.

  8. Heterostructures based on graphene and MoS2 layers decorated by C60 fullerenes

    Science.gov (United States)

    Chernozatonskii, Leonid A.; Kvashnin, Alexander G.; Sorokin, Pavel B.

    2016-09-01

    Here we present a comprehensive investigation of various novel composite structures based on graphene (G) and molybdenum disulphide (MoS2) monolayers decorated by C60 fullerenes, which can be successfully applied in photovoltaics as a solar cell unit. Theoretical studies of the atomic structure, stability and electronic properties of the proposed G/C60, MoS2/C60 and G/MoS2/C60/G nanostructures were carried out. We show that making the G/MoS2/C60/G heterostructure from the 2D films considered here will lead to the appearance of particular properties suitable for application in photovoltaics due to the broad energetic region of high electronic density of states.

  9. A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

    Science.gov (United States)

    Parlak, Cemal; Alver, Özgür

    2017-06-01

    Amantadine is a well-known drug for its treatment effect on Parkinson's disease and influenza infection or hepatitis. Heteroatom doped fullerenes have been extensively examined for their possible usage in sensor technology and medical applications as drug delivery vehicles. In this research, pristine and B, Al, Si, Ga, Ge doped C60 fullerenes and their interaction with amantadine drug molecule were investigated based on the density functional theory calculations. Findings suggest that doped C60 fullerenes might be used to detect the presence of amantadine and they might be used as drug delivery vehicles because of their moderately high adsorption energies with amantadine.

  10. Effects of C60 on the Photochemical Formation of Reactive Oxygen Species from Natural Organic Matter.

    Science.gov (United States)

    Yin, Lijuan; Zhou, Huaxi; Lian, Lushi; Yan, Shuwen; Song, Weihua

    2016-11-01

    Buckminsterfullerenes (C60) are widely used nanomaterials that are present in surface water. The combination of C60 and humic acid (HA) generates reactive oxygen species (ROS) under solar irradiation, but this process is not well understood. Thus, the present study focused on the photochemical formation of singlet oxygen (1O2), hydroxyl radical (HO•)-like species, superoxide radicals (O2•-), hydrogen peroxide (H2O2), and triplet excited states (3C60*/3HA*) in solutions containing both C60 and HA. The quantum yield coefficients of excited triplet states (fTMP) and apparent quantum yields of ROS were measured and compared to the calculated values, which were based on the conservative mixing model. Although C60 proved to have only a slight impact on the 1O2 formation from HA, C60 played a key role in the inhibition of O2•-. The photochemical formation of H2O2 followed the conservative mixing model due to the reaction of C60•- with HO2•/O2•-, and the biomolecular reaction rate constant has been measured as (7.4 ± 0.6) × 106 M-1 s-1. The apparent fTMP was significantly lower than the calculated value, indicating that the steric effect of HA was significant in the reaction of 3C60* with the TMP probe. In contrast, C60 did not have an effect on the photochemical formation of HO• from HA, suggesting that HO• is elevated from the hydrophilic surface of HA. The aforementioned results may be useful for predicting the photochemical influence of C60 on aqueous environments.

  11. Physicochemical insights in supramolecular interaction of fullerenes C60 and C70 with a monoporphyrin in presence of silver nanoparticles.

    Science.gov (United States)

    Mitra, Ratul; Chattopadhyay, Subrata; Bhattacharya, Sumanta

    2012-04-01

    The present article reports for the first time on supramolecular interaction between fullerenes (C60 and C70) and a designed monoporphyrin in solution, e.g., 5,10,15,20-tetrakis(4-methoxyphenyl)-21H,23H-porphine (1), in absence and presence of silver nanoparticles (AgNp) having varying diameter of range between 3 and 7 nm. Ground state electronic interaction between fullerenes and 1 has been evidenced from the observation of decrease in the intensity of the Soret absorption band of 1 after complexation with C60 and C70 in toluene. However, in presence of AgNp, extent of decrease in the intensity of Soret absorption band of 1 has been reduced following its complexation with fullerenes. Steady state fluorescence measurements establish quenching of fluorescence of 1 by fullerenes and the most interesting aspect of the present work is that quenching efficiencies of C60 and C70 are found to be less in presence of AgNp. Steady state fluorescence measurement reveals reduction in the binding constant (K) value for both C60-1 (KC60-1=2355 dm3 mol(-1) and C70-1 complex (KC70-1=11,980 dm3 mol(-1)) in presence of AgNp (KC60-1=340 and KC70-1=7380 dm3 mol(-1)). The new physical insight of the present studies is that 1 acts as excellent discriminator molecule for C70 in presence of AgNp as selectivity in binding is estimated to be ∼21.7 in presence of AgNp compared to the situation when fullerene-1 mixture does not contain any AgNp (i.e., selectivity in binding=∼5.0) in solution. Time-resolved fluorescence studies establish the role of static quenching mechanism behind fluorescence decay of 1 by fullerenes in absence and presence of AgNp. Magnitude of rate constant for charge separation and quantum yield of charge separation indicates that C70-1 complex exhibits highest value of such parameters in absence of AgNp compared to the situation when AgNp particles are present in the composite mixture of C70 and 1. Dynamic light scattering (DLS) measurement reveals while particle

  12. Friction properties and film strength of C60 fullerene thin films deposited by ion plating method; Ion plating C60 fullerene usumaku no masatsu tokusei to maku kyodo

    Energy Technology Data Exchange (ETDEWEB)

    Hironaka, S. [Tokyo Institute of Technology, Tokyo (Japan). Faculty of Engineering; Asakawa, T.; Yoshimoto, M.; Koinuma, H. [Tokyo Institute of Technology, Tokyo (Japan). Materials and Structures Laboratory

    1997-09-01

    The structure and mechanical properties of the C60-based thin films were studied which were fabricated from C60 powder on various substrates by vacuum evaporation and rf ion plating methods. The thin film coating by every method considerably reduces the original friction coefficient showing a lubrication effect. The thin film including its decomposed carbon by ion plating method is effective in preserving low friction for a long time. For comparison with vacuum evaporation method, the thin film was prepared by ion plating of as low as 0.13Pa in plasma generating pressure. It was suggested that C60 is hardly decomposed by optimizing pressure and rf power, and it is possible to fabricate the thin films with more excellent surface morphology and dynamic characteristics than those by vacuum evaporation method. It is also possible to fabricate the thin film with various C60/amorphous carbon matrix ratios by controlling rf power, and this film is regarded as a film with quantum holes of 0.7nm, showing the possibility of new functional materials. 14 refs., 12 figs., 2 tabs.

  13. Investigation of the polymerization mechanism of ferrocene doped C60 under high pressure and high temperature.

    Science.gov (United States)

    Sun, Shishuai; Cui, Wen; Wang, Shuangming; Liu, Bingbing

    2017-09-07

    In situ high pressure and high temperature (HPHT) study has been carried out on C60/ferrocene (Fc) in order to detect the process of polymerization and reveal the polymerization mechanism. Pristine C60 was also studied under same conditions for comparison. In both cases, similar types of polymers can be observed after pressure and temperature release, but with different fractions, i.e. a larger amount of 2D polymers were formed in pure C60, while more branch-like polymers were synthesized in C60/Fc, although the most fraction of the polymers is still 1D chain-like polymer in both of the materials. The polymers formed in C60 can be detected both during the "up" run (pressure and temperature increase) and the "down" run (pressure and temperature decrease), while in C60/Fc, the polymers can only be synthesized in the "down" run. The differences between the two cases were attributed to the different initial lattice structures of the two materials and the confinement effect of the dopant. The polymerization mechanism on C60/Fc under HPHT was also revealed in this work.

  14. Volume properties and refraction of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids lysine, threonine, and oxyproline (C60(C6H13N2O2)2, C60(C4H8NO3)2, and C60(C5H9NO2)2) at 25°C

    Science.gov (United States)

    Semenov, K. N.; Ivanova, N. M.; Charykov, N. A.; Keskinov, V. A.; Kalacheva, S. S.; Duryagina, N. N.; Garamova, P. V.; Kulenova, N. A.; Nabieva, A.

    2017-02-01

    Concentration dependences of the density of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids are studied by pycnometry. Concentration dependences of the average molar volumes and partial volumes of components (H2O and corresponding bisadducts) are calculated for C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems at 25°C. Concentration dependences of the indices of refraction of C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems are determined at 25°C. The concentration dependences of specific refraction and molar refraction of bisadducts and aqueous solutions of them are calculated.

  15. Toxic effect of C60 fullerene-doxorubicin complex towards tumor and normal cells in vitro

    Directory of Open Access Journals (Sweden)

    Prylutska S. V.

    2014-09-01

    Full Text Available Creation of new nanostructures possessing high antitumor activity is an important problem of modern biotechnology. Aim. To evaluate cytotoxicity of created complex of pristine C60 fullerene with the anthracycline antibiotic doxorubicin (Dox, as well as of free C60 fullerene and Dox, towards different cell types – tumor, normal immunocompetent and hepatocytes. Methods. Measurement of size distribution for particles in C60 + Dox mixture was performed by a dynamic light scattering (DLS technique. Toxic effect of C60 + Dox complex in vitro towards tumor and normal cells was studied using the MTT assay. Results. DLS experiment demonstrated that the main fraction of the particles in C60 + Dox mixture had a diameter in the range of about 132 nm. The toxic effect of C60 + Dox complex towards normal (lymphocytes, macrophages, hepatocytes and tumor (Ehrlich ascites carcinoma, leukemia L1210, Lewis lung carcinoma cells was decreased by ~10–16 % and ~7–9 %, accordingly, compared with the same effect of free Dox. Conclusions. The created C60 + Dox composite may be considered as a new pharmacological agent that kills effectively tumor cells in vitro and simultaneously prevents a toxic effect of the free form of Dox on normal cells.

  16. Bioaccumulation of fullerene (C60) and corresponding catalase elevation in Lumbriculus variegatus.

    Science.gov (United States)

    Wang, Jiafan; Wages, Mike; Yu, Shuangying; Maul, Jonathan D; Mayer, Greg; Hope-Weeks, Louisa; Cobb, George P

    2014-05-01

    Fullerene (C(60)), with its unique physical properties and nanometer size, has been mass-produced for many applications in recent decades. The increased likelihood of direct release into the environment has raised interest in understanding both the environmental fate and corresponding biological effects of fullerenes to living organisms. Because few studies have emphasized fullerene uptake and resulting biochemical responses by living organisms, a toxicity screening test and a 28-d bioaccumulation test for Lumbriculus variegatus were performed. No mortality was observed in the range of 0.05 mg C(60) /kg dry sediment to 11.33 mg C(60) /kg dry sediment. A biota-sediment accumulation factor of micron-sized fullerene agglomerates (µ-C(60)) was 0.032 ± 0.008 at day 28, which is relatively low compared with pyrene (1.62 ± 0.22). Catalase (CAT) activity, an oxidative stress indicator, was elevated significantly on day 14 for L. variegatus exposed to µ-C(60) (p = 0.034). This peak CAT activity corresponded to the highest body residues observed in the present study, 199 ± 80 µg C(60) /kg dry weight sediment. Additionally, smaller C(60) agglomerate size increased bioaccumulation potential in L. variegatus. The relationship between C(60) body residue and the increased CAT activity followed a linear regression. All results suggest that C(60) has a lower bioaccumulation potential than pyrene but a higher potential to induce oxidative stress in L. variegatus. © 2014 SETAC.

  17. Removal of aqueous nC60 fullerene from water by low pressure membrane filtration.

    Science.gov (United States)

    Floris, R; Nijmeijer, K; Cornelissen, E R

    2016-03-15

    The potential environmental and health risks of engineered nanoparticles such as buckminsterfullerene C60 in water require their removal during the production of drinking water. We present a study focusing on (i) the removal mechanism and (ii) the elucidation of the role of the membrane pore size during removal of nC60 fullerene nanoparticle suspensions in dead-end microfiltration and ultrafiltration mimicking separation in real industrial water treatment plants. Membranes were selected with pore sizes ranging from 18 nm to 500 nm to determine the significance of the nC60 to membrane pore size ratio and the adsorption affinity between nC60 and membrane material during filtration. Experiments were carried out with a dead-end bench-scale system operated at constant flux conditions including a hydraulic backwash cleaning procedure. nC60 nanoparticles can be efficiently removed by low pressure membrane technology with smaller and, unexpectedly, also by mostly similar or larger pores than the particle size, although the nC60 filtration behaviour appeared to be different. The nC60 size to membrane pore size ratio and the ratio of the cake-layer deposition resistance to the clean membrane resistance, both play an important role on the nC60 filtration behaviour and on the efficiency of the backwash procedure recovering the initial membrane filtration conditions. These results become specifically significant in the context of drinking water production, for which they provide relevant information for an accurate selection between membrane processes and operational parameters for the removal of nC60 in the drinking water treatment. Copyright © 2015 Elsevier Ltd. All rights reserved.

  18. Searching for Interstellar {{\\rm{C}}}_{60}^{+} Using a New Method for High Signal-to-noise HST/STIS Spectroscopy

    Science.gov (United States)

    Cordiner, M. A.; Cox, N. L. J.; Lallement, R.; Najarro, F.; Cami, J.; Gull, T. R.; Foing, B. H.; Linnartz, H.; Lindler, D. J.; Proffitt, C. R.; Sarre, P. J.; Charnley, S. B.

    2017-07-01

    Due to recent advances in laboratory spectroscopy, the first optical detection of a very large molecule has been claimed in the diffuse interstellar medium (ISM): {{{C}}}60+ (ionized Buckminsterfullerene). Confirming the presence of this molecule would have significant implications regarding the carbon budget and chemical complexity of the ISM. Here we present results from a new method for ultra-high signal-to-noise ratio (S/N) spectroscopy of background stars in the near-infrared (at wavelengths of 0.9-1 μm), using the Hubble Space Telescope (HST) Imaging Spectrograph (STIS) in a previously untested “STIS scan” mode. The use of HST provides the crucial benefit of eliminating the need for error-prone telluric-correction methods in the part of the spectrum where the {{{C}}}60+ bands lie and where the terrestrial water vapor contamination is severe. Our STIS spectrum of the heavily reddened B0 supergiant star BD+63 1964 reaches an unprecedented S/N for this instrument (˜600-800), allowing the detection of the diffuse interstellar band (DIB) at 9577 Å attributed to {{{C}}}60+, as well as new DIBs in the near-IR. Unfortunately, the presence of overlapping stellar lines, and the unexpected weakness of the {{{C}}}60+ bands in this sightline, prevents conclusive detection of the weaker {{{C}}}60+ bands. A probable correlation between the 9577 Å DIB strength and interstellar radiation field is identified, which suggests that more strongly irradiated interstellar sightlines will provide the optimal targets for future {{{C}}}60+ searches.

  19. Enhanced brain penetration of hexamethonium in complexes with derivatives of fullerene C60.

    Science.gov (United States)

    Piotrovskiy, L B; Litasova, E V; Dumpis, M A; Nikolaev, D N; Yakovleva, E E; Dravolina, O A; Bespalov, A Yu

    2016-05-01

    The present report describes development of hexamethonium complexes based on fullerene C60. Hexamethonium has a limited penetration into CNS and therefore can antagonize central effects of nicotine only when given at high doses. In the present studies conducted in laboratory rodents, intraperitoneal administration of hexamethonium-fullerene complexes blocked effects of nicotine (convulsions and locomotor stimulation). When compared to equimolar doses of hexamethonium, complexes of hexamethonium with derivatives of fullerene C60 were 40 times more potent indicating an enhanced ability to interact with central nicotine receptors. Thus, fullerene C60 derivatives should be explored further as potential carrier systems for polar drug delivery into CNS.

  20. Strain-induced charge transfer and polarity control of a heterosheet comprising C60 and graphene

    Science.gov (United States)

    Saucier, Yamato A.; Okada, Susumu; Maruyama, Mina

    2017-09-01

    Using density functional theory combined with the effective screening medium method, the energetics and electronic structure of a C60 molecular sheet adsorbed on graphene were studied in terms of biaxial strains. The optimum spacing and interlayer interaction monotonically decreases and increases, respectively, with an increasing biaxial tensile strain. The biaxial compressive strain induces electron transfer from the graphene to C60 at a 2% lateral compression, leading to an all-carbon charge transfer complex. The heterosheet possesses an intrinsic dipole moment along the graphene-to-C60 molecular layer direction.

  1. C(60 fullerene prevents genotoxic effects of doxorubicin in human lymphocytes in vitro

    Directory of Open Access Journals (Sweden)

    K. S. Afanasieva

    2015-02-01

    Full Text Available The self-ordering of C60 fullerene, doxorubicin and their mixture precipitated from aqueous solutions was investigated using atomic-force microscopy. The results suggest the complexation between the two compounds. The genotoxicity of doxorubicin in complex with C60 fullerene (С60+Dox was evaluated in vitro with comet assay using human lymphocytes. The obtained results show that the C60 fullerene prevents the toxic effect of Dox in normal cells and, thus, С60+Dox complex might be proposed for biomedical application.

  2. [Biological effect of fullerene (C60) to lung by inhalation or instillation].

    Science.gov (United States)

    Ogami, Akira; Morimoto, Yasuo; Myojo, Toshihiko; Oyabu, Takako

    2012-03-01

    Fullerene (C60) is a newly generated nanoparticle that has a soccer-ball structure with 60 carbon atoms. Fullerenes are expected to have a multitude of uses, for example as energy device materials or information technology materials. The biological effects of nanoparticles are now being discussed, and there are ongoing animal studies using various nanoparticles. Here we review some reports about the toxicity of C60, and in addition we present the results of our 2-year follow up studies of instillation and inhalation of C60 via the trachea.

  3. Mono- and bis(pyrrolo)tetrathiafulvalene derivatives tethered to C60

    DEFF Research Database (Denmark)

    Vico Solano, Marta; Della Pia, Eduardo Antonio; Jevric, Martyn

    2014-01-01

    electronic communication between the MPTTF/BPTTF units and the C-60 moieties. In addition, femtosecond and nanosecond transient absorption spectroscopy revealed, rather surprisingly, that no charge transfer from the MPTTF/BPTTF units to the C-60 moieties takes place on excitation of the fullerene moiety......A series of mono- (MPTTF) and bis(pyrrolo) tetrathiafulvalene (BPTTF) derivatives tethered to one or two C-60 moieties was synthesized and characterized. The synthetic strategy for these dumbbell-shaped compounds was based on a 1,3-dipolar cycloaddition reaction between aldehyde...

  4. Nanoparticle Fullerene (C60) demonstrated stable binding with antibacterial potential towards probable targets of drug resistant Salmonella typhi - a computational perspective and in vitro investigation.

    Science.gov (United States)

    Skariyachan, Sinosh; Parveen, Asma; Garka, Shruti

    2017-12-01

    Salmonella typhi, a Gram negative bacterium, has become multidrug resistant (MDR) to wide classes of antibacterials which necessitate an alarming precaution. This study focuses on the binding potential and therapeutic insight of Nano-Fullerene C60 towards virulent targets of Salmonella typhi by computational prediction and preliminary in vitro assays. The clinical isolates of Salmonella typhi were collected and antibiotic susceptibility profiles were assessed. The drug targets of pathogen were selected by rigorous literature survey and gene network analysis by various metabolic network resources. Based on this study, 20 targets were screened and the 3D structures of few drug targets were retrieved from PDB and others were computationally predicted. The structures of nanoleads such as Fullerene C60, ZnO and CuO were retrieved from drug databases. The binding potential of these nanoleads towards all selected targets were predicted by molecular docking. The best docked conformations were screened and concept was investigated by preliminary bioassays. This study revealed that most of the isolates of Salmonella typhi were found to be MDR (p C60 showed better binding affinity towards the drug targets when compared to ZnO and CuO. The preliminary in vitro assays suggested that 100 μg/L Fullerene C60 posses significant inhibitory activities and absence of drug resistance to this nanoparticle. This study suggests that Fullerene C60 can be scaled up as probable lead molecules against the major drug targets of MDR Salmonella typhi.

  5. Exciton-Dissociation and Charge-Recombination Processes in Pentacene/C 60 Solar Cells: Theoretical Insight into the Impact of Interface Geometry

    KAUST Repository

    Yi, Yuanping

    2009-11-04

    The exciton-dissociation and charge-recombination processes in organic solar cells based on pentacene/C60 heterojunctions are investigated by means of quantum-mechanical calculations. The electronic couplings and the rates of exciton dissociation and charge recombination have been evaluated for several geometrical configurations of the pentacene/C60 complex, which are relevant to bilayer and bulk heterojunctions. The results suggest that, irrespective of the actual pentacene-fullerene orientation, both pentacene-based and C60-based excitons are able to dissociate efficiently. Also, in the case of parallel configurations of the molecules at the pentacene/C60 interface, the decay of the lowest charge-transfer state to the ground state is calculated to be very fast; as a result, it can compete with the dissociation process into mobile charge carriers. Since parallel configurations are expected to be found more frequently in bulk heterojunctions than in bilayer heterojunctions, the performance of pentacene/C60 bulk-heterojunction solar cells is likely to be more affected by charge recombination than that of bilayer devices. © 2009 American Chemical Society.

  6. Evaluation of C60 secondary ion mass spectrometry for the chemical analysis and imaging of fingerprints.

    Science.gov (United States)

    Sisco, Edward; Demoranville, Leonard T; Gillen, Greg

    2013-09-10

    The feasibility of using C60(+) cluster primary ion bombardment secondary ion mass spectrometry (C60(+) SIMS) for the analysis of the chemical composition of fingerprints is evaluated. It was found that C60(+) SIMS could be used to detect and image the spatial localization of a number of sebaceous and eccrine components in fingerprints. These analyses were also found to not be hindered by the use of common latent print powder development techniques. Finally, the ability to monitor the depth distribution of fingerprint constituents was found to be possible - a capability which has not been shown using other chemical imaging techniques. This paper illustrates a number of strengths and potential weaknesses of C60(+) SIMS as an additional or complimentary technique for the chemical analysis of fingerprints. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

  7. Structure-defined c60/polymer colloids supramolecular nanocomposites in water.

    Science.gov (United States)

    Wang, Xiao-Song; Metanawin, Tanapak; Zheng, Xian-Yu; Wang, Pei-Yi; Ali, Mannan; Vernon, David

    2008-09-02

    We report a new supramolecular method for the synthesis of well-defined pristine C 60/polymer colloid nanocomposites in water. The colloids include polymer micelles and emulsion particles. To a polymer colloid solution in water or alcohol, we introduced C 60 solution in a solvent that is miscible with water or alcohol. After the two solutions mixed, polymer colloids and C 60 spontaneously assembled into stable colloidal nanocomposites. After a dialysis process, a nanocomposite dispersion in pure water was obtained. As characterized by DLS and (Cryo-)TEM, the nanocomposites have a core-shell structure with C 60 aggregated on the surface of emulsion particles or micellar cores. The resulting nanocomposites have many potential applications such as biomedicals and photovoltaics.

  8. High-efficiency palladium catalysts supported on ppy-modified C60 for formic acid oxidation.

    Science.gov (United States)

    Bai, Zhengyu; Yang, Lin; Guo, Yuming; Zheng, Zhi; Hu, Chuangang; Xu, Pengle

    2011-02-14

    A facile preparation of polypyrrole-modified fullerene supported Pd nanoparticles catalyst is introduced; electrochemical measurements demonstrate that the obtained Pd/ppy-C(60) catalyst shows a good electrocatalytic activity and stability for the oxidation of formic acid.

  9. Multichromophoric Perylenediimide-Silicon Phthalocyanine-C60 System as an Artificial Photosynthetic Analogue.

    Science.gov (United States)

    Martín-Gomis, Luis; Peralta-Ruiz, Francisco; Thomas, Michael B; Fernández-Lázaro, Fernando; D'Souza, Francis; Sastre-Santos, Ángela

    2017-03-17

    Sequential photoinduced energy transfer followed by electron transfer and the formation of charge-separated states, which are primary events of natural photosynthesis, have been demonstrated in a newly synthesized multichromophoric covalently linked triad, PDI-SiPc-C60 . The triad comprises a perylenediimide (PDI), which primarily fulfils antenna and electron-acceptor functionalities, silicon phthalocyanine (SiPc) as an electron donor, and fulleropyrrolidine (C60 ) as a second electron acceptor. The multi-step convergent synthetic procedure developed here produced good yields of the triad and control dyads, PDI-SiPc and SiPc-C60 . The structures and geometries of the newly synthesized donor-acceptor systems have been established from spectral, computational, and electrochemical studies with reference to appropriate control compounds. Ultrafast energy transfer from 1 PDI* to SiPc in the case of PDI-SiPc and PDI-SiPc-C60 was witnessed. An energy-level diagram established from spectral and electrochemical data suggested the formation of two types of charge-separated states, that is, PDI-SiPc.+ -C60.- and PDI.- -SiPc.+ -C60 from the 1 SiPc* in the triad, with generation of the latter being energetically more favorable. However, photochemical studies involving femtosecond transient spectroscopy revealed the formation of PDI-SiPc.+ -C60.- as a major charge-separated product. This observation may be rationalized in terms of the closer spatial proximity to SiPc of C60 compared to PDI in the triad. The charge-separated state persisted for a few nanoseconds prior to populating the 3 SiPc* state during charge recombination. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. C60 fullerene as synergistic agent in tumor-inhibitory Doxorubicin treatment.

    Science.gov (United States)

    Prylutska, Svitlana; Grynyuk, Iryna; Matyshevska, Olga; Prylutskyy, Yuriy; Evstigneev, Maxim; Scharff, Peter; Ritter, Uwe

    2014-12-01

    Doxorubicin (Dox) is one of the most potent anticancer drugs, but its successful use is hampered by high toxicity caused mainly by generation of reactive oxygen species. One approach to protect against Dox-dependent chemical insult is combined use of the cytostatic drug with antioxidants. C60 fullerene has a nanostructure with both antioxidant and antitumor potential and may be useful in modulating cell responses to Dox. The aim of this study was to estimate the antitumor effect and antioxidant enzyme activity of combined C60 fullerene and Dox (C60 + Dox) in the liver and heart of mice with Lewis lung carcinoma compared with Dox treatment alone. Highly stable pristine C60 fullerene aqueous colloid solution (concentration 1.0 mg/ml, average hydrodynamic diameter of nanoparticles 50 nm) was used in the study and characterized by means of atomic force microscopy (AFM). The in vivo investigation of C60-Dox action was performed via the standard methods of histological and enzyme activity analyses. Dox (total dose 2.5 mg/kg) combined with C60 fullerene (total dose 25 mg/kg) in tumor-bearing animals resulted in tumor growth inhibition, prolongation of life, metastasis inhibition, and increased number of apoptotic tumor cells and was more effective than the corresponding course of Dox treatment alone. C60 fullerene demonstrated a protective effect against superoxide dismutase and glutathione peroxidase inhibition induced by Dox-dependent oxidative insult in the liver and heart. Combined treatment with C60 + Dox is considered to be a promising approach for cancer chemotherapy.

  11. The C60(FeCp22-Based Cell Proliferation Accelerator

    Directory of Open Access Journals (Sweden)

    Andrei Soldatov

    2013-01-01

    Full Text Available We studied structural and magnetic proprieties of the fulleride C60(FeCp22. The influence of fulleride particles on the cell proliferative activity was also investigated. We found that the proliferative activity of the RINmF5 cells increases (53% versus control in presence of the C60(FeCp22 nanosized particles. Moreover, it was registered that the cell culture became multilayered and secreted basophile matrix.

  12. Biodistribution and tumor uptake of C60(OH) x in mice

    Science.gov (United States)

    Ji, Zhi Qiang; Sun, Hongfang; Wang, Haifang; Xie, Qunying; Liu, Yuangfang; Wang, Zheng

    2006-02-01

    Radiolabeling of fullerol, 125I-C60(OH) x , was performed by the traditional chloramine-T method. The C-I covalent bond in I-C60(OH) x was characterized by X-ray photoelectron spectroscopy (XPS) that was sufficiently stable for in vivo study. Laser light scattering spectroscopy clearly showed that C60(OH) x aggregated to large nanoparticle clumps with a wide range of distribution. The clumps formed were also visualized by transmission electron microscope (TEM). We examined the biodistribution and tumor uptake of C60(OH) x in five mouse bearing tumor models, including mouse H22 hepatocarcinoma, human lung giantcellcarcinoma PD, human colon cancer HCT-8, human gastric cancer MGC803, and human OS732 osteosarcoma. The accumulation ratios of 125I-C60(OH) x in mouse H22 hepatocarcinoma to that in normal muscle tissue (T/N) and blood (T/B) at 1, 6, 24 and 72 h, reveal that 125I-C60(OH) x gradually accumulates in H22 tumor, and retains for a quite long period (e.g., T/N 3.41, T/B 3.94 at 24 h). For the other four tumor models, the T/N ratio at 24 h ranges within 1.21-6.26, while the T/B ratio ranges between 1.23 and 4.73. The accumulation of C60(OH) x in tumor is mostly due to the enhanced permeability and retention effect (EPR) and the phagocytosis of mononuclear phagocytes. Hence, C60(OH) x might serve as a photosensitizer in the photodynamic therapy of some kinds of tumor.

  13. Kelvin probe force microscopy studies of the charge effects upon adsorption of carbon nanotubes and C60 fullerenes on hydrogen-terminated diamond

    Science.gov (United States)

    Kölsch, S.; Fritz, F.; Fenner, M. A.; Kurch, S.; Wöhrl, N.; Mayne, A. J.; Dujardin, G.; Meyer, C.

    2018-01-01

    Hydrogen-terminated diamond is known for its unusually high surface conductivity that is ascribed to its negative electron affinity. In the presence of acceptor molecules, electrons are expected to transfer from the surface to the acceptor, resulting in p-type surface conductivity. Here, we present Kelvin probe force microscopy (KPFM) measurements on carbon nanotubes and C60 adsorbed onto a hydrogen-terminated diamond(001) surface. A clear reduction in the Kelvin signal is observed at the position of the carbon nanotubes and C60 molecules as compared with the bare, air-exposed surface. This result can be explained by the high positive electron affinity of carbon nanotubes and C60, resulting in electron transfer from the surface to the adsorbates. When an oxygen-terminated diamond(001) is used instead, no reduction in the Kelvin signal is obtained. While the presence of a charged adsorbate or a difference in work function could induce a change in the KPFM signal, a charge transfer effect of the hydrogen-terminated diamond surface, by the adsorption of the carbon nanotubes and the C60 fullerenes, is consistent with previous theoretical studies.

  14. Differential photoactivity of aqueous [C60] and [C70] fullerene aggregates.

    Science.gov (United States)

    Moor, Kyle J; Snow, Samuel D; Kim, Jae-Hong

    2015-05-19

    Many past studies have focused on the aqueous photochemical properties of colloidal suspensions of C60 and various [C60] fullerene derivatives, yet few have investigated the photochemistry of other larger cage fullerene species (e.g., C70, C74, C84, etc.) in water. This is a critical knowledge gap because these larger fullerenes may exhibit different properties compared to C60, including increased visible light absorption, altered energy level structures, and variable cage geometries, which may greatly affect aggregate properties and resulting aqueous photoactivity. Herein, we take the first steps toward a detailed investigation of the aqueous photochemistry of larger cage fullerene species, by focusing on [C70] fullerene. We find that aqueous suspensions of C60 and C70, nC60 and nC70, respectively, exhibit many similar physicochemical properties, yet nC70 appears to be significantly more photoactive than nC60. Studies are conducted to elucidate the mechanism behind nC70's superior (1)O2 generation, including the measurement of (1)O2 production as a function of incident excitation wavelength, analysis of X-ray diffraction data to determine crystal packing arrangements, and the excited state dynamics of aggregate fullerene species via transient absorption spectroscopy.

  15. Effects of light energy and reducing agents on C60-mediated photosensitizing reactions.

    Science.gov (United States)

    Quinones, Michael; Zhang, Yazhou; Riascos, Penelope; Hwang, Huey-Min; Aker, Winfred G; He, Xiaojia; Gao, Ruomei

    2014-01-01

    Many biomolecules contain photoactive reducing agents, such as reduced nicotinamide adenine dinucleotide (NADH) and 6-thioguanine (6-TG) incorporated into DNA through drug metabolism. These reducing agents may produce reactive oxygen species under UVA irradiation or act as electron donors in various media. The interactions of C60 fullerenes with biological reductants and light energy, especially via the Type-I electron-transfer mechanism, are not fully understood although these factors are often involved in toxicity assessments. The two reductants employed in this work were NADH for aqueous solutions and 6-TG for organic solvents. Using steady-state photolysis and electrochemical techniques, we showed that under visible light irradiation, the presence of reducing agents enhanced C60 -mediated Type-I reactions that generate superoxide anion (O2(.-)) at the expense of singlet oxygen ((1)O2) production. The quantum yield of O2(.-) production upon visible light irradiation of C60 is estimated below 0.2 in dipolar aprotic media, indicating that the majority of triplet C60 deactivate via Type-II pathway. Upon UVA irradiation, however, both C60 and NADH undergo photochemical reactions to produce O2(.-), which could lead to a possible synergistic toxicity effects. C60 photosensitization via Type-I pathway is not observed in the absence of reducing agents. © 2013 The American Society of Photobiology.

  16. Determining the C60 molecular arrangement in thin films by means of X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Elschner, Chris; Levin, Alexandr A.; Leo, Karl; Riede, Moritz [TU Dresden (Germany). Inst. fuer Angewandte Photophysik; Wilde, Lutz [Fraunhofer CNT Dresden (Germany).; Grenzer, Joerg [Helmholtz-Zentrum Dresden-Rossendorf (Germany); Schroer, Christian [TU Dresden (Germany). Inst. fuer Strukturphysik

    2011-10-15

    The electrical and optical properties of molecular thin films are widely used, for instance in organic electronics, and depend strongly on the molecular arrangement of the organic layers. It is shown here how atomic structural information can be obtained from molecular films without further knowledge of the single-crystal structure. C60 fullerene was chosen as a representative test material. A 250 nm C60 film was investigated by grazing-incidence X-ray diffraction and the data compared with a Bragg-Brentano X-ray diffraction measurement of the corresponding C60 powder. The diffraction patterns of both powder and film were used to calculate the pair distribution function (PDF), which allowed an investigation of the short-range order of the structures. With the help of the PDF, a structure model for the C60 molecular arrangement was determined for both C60 powder and thin film. The results agree very well with a classical whole-pattern fitting approach for the C60 diffraction patterns. (orig.)

  17. Development and Characterization of Biocompatible Fullerene [C60]/Amphiphilic Block Copolymer Nanocomposite

    Directory of Open Access Journals (Sweden)

    Alok Chaurasia

    2015-01-01

    Full Text Available We report a supramolecular process for the synthesis of well-defined fullerene (C60/polymer colloid nanocomposites in an aqueous solution via complex formation. A biocompatible triblock poly(4-vinylpyridine-b-polyethylene-b-poly(4-vinylpyridine, P4VP8-b-PEO105-b-P4VP8, was synthesized by atom transfer radical polymerization. The block copolymer formed complexes with C60 in toluene and resulted in fullerene assembly in cluster form. Nanocomposite dispersion in an aqueous solution could be obtained using an aged solution of the polymer/C60/toluene solution by a solvent evaporation technique. The UV-Vis and FTIR spectroscopy confirmed the complex formation of fullerene with the polymer which plays a significant role in controlling the PDI and size of polymer/C60 micelles in the toluene solution. The particle size and morphology of P4VP8-b-PEO105-b-P4VP8 and P4VP8-b-PEO105-b-P4VP8/C60 mixture were studied by dynamic light scattering (DLS and transmission electron microscopy (TEM. In a cytotoxicity test, both pure polymer and the resulting polymer/C60 composite in water showed more than 90% cell viability at 1 mg/mL concentration.

  18. The applications of buckminsterfullerene C60 and derivatives in orthopaedic research

    Science.gov (United States)

    Liu, Qihai; Cui, Quanjun; Li, Xudong Joshua; Jin, Li

    2014-01-01

    Buckminsterfullerene C60 and derivatives have been extensively explored in biomedical research due to their unique structure and unparalleled physicochemical properties. C60 is characterized as a “free radical sponge” with an anti-oxidant efficacy several hundred-fold higher than conventional anti-oxidants. Also, the C60 core has a strong electron-attracting ability and numerous functional compounds with widely different properties can be added to this fullerene cage. This review focused on the applications of C60 and derivatives in orthopaedic research, such as the treatment of cartilage degeneration, bone destruction, intervertebral disc degeneration (IVDD), vertebral bone marrow disorder, radiculopathy, etc., as well as their toxicity in vitro and in vivo. We suggest that C60 and derivatives, especially the C60 cores coupled with functional groups presenting new biological and pharmacological activities, are advantageous in orthopaedic research and will be promising in clinical performance for musculoskeletal disorders treatment; however, the pharmacokinetics and toxicology of these agents as local/systemic administration need to be carefully determined. PMID:24409811

  19. C60(OH)22: a potential histone deacetylase inhibitor with anti-angiogenic activity.

    Science.gov (United States)

    Sun, Chengdu; Wang, Liming; Gao, Dan; Pan, Yuanming; Zhao, Yuliang; Chen, Chunying; Guo, Mingzhou

    2016-09-15

    C60(OH)22 has been reported to suppress human cancer by inhibiting angiogenesis. However, its mechanism of action remains unclear. To explore the role and mechanism of C60(OH)22 in human pancreatic cancer, siRNA knockdown, immunofluorescence and a matrigel plug mouse model were employed. The results demonstrated that C60(OH)22 suppresses endothelial cell invasion and tube formation in vitro. C60(OH)22 suppresses angiogenesis in human umbilical vein endothelial cell (HUVEC) xenograft mice. The enzymatic activities of MMP2 and MMP9, as well as the expression levels of HDAC1, HDAC2, HIF-1α and VEGF, were inhibited by C60(OH)22. The expression of RECK was up-regulated by C60(OH)22 in HUVECs. The expression levels of HIF-1α and VEGF were down-regulated and the expression of RECK was up-regulated after the knockdown of HDAC1 and HDAC2 in HUVECs. Cell invasion, tube formation, and the enzymatic activities of MMP2 and MMP9 were suppressed after the knockdown of HDAC1 or HDAC2 in HUVECs.

  20. Electronic and photonic application of C60. Denki denshi kogaku eno oyo

    Energy Technology Data Exchange (ETDEWEB)

    Hayashi, T. (NTT Interdisciplinary Research Laboratories, Tokyo (Japan))

    1994-01-20

    This paper describes the following matters related to application of photonic and electronic characteristics of Fullerene: C60 crystals precipitated from benzene aqueous solution have an fcc structure and an hcp structure mixed, with its mixing ratio depending on hysteresis of test specimens. Mono-crystal thin films of C60 and C70 can be formed on mica substrates by means of a vacuum deposition process. On a CaF2 (111) substrate under normal temperature, a C60 thin film with the fcc structure grows in a single direction in the plane having its (111) plane paralleled with the substrate face. However, on a substrate under elevated temperatures, the film grows in two different directions in the plane, making grid conformity better in C60 and CaF2. Thin films of C60 and C70 transfer to a low temperature phase at a temperature of about 260 K or lower. Carbon nanocapsules containing LaC2 monocrystals can be obtained from arc discharge of a graphite electrode containing La oxides. The paper introduces nonlinear optical characteristics of C60 and C70 thin films, and light conductive polymers doped with C6O and C70. 39 refs., 10 figs.

  1. Potential Suppressive Effects of Two C60 Fullerene Derivatives on Acquired Immunity.

    Science.gov (United States)

    Hirai, Toshiro; Yoshioka, Yasuo; Udaka, Asako; Uemura, Eiichiro; Ohe, Tomoyuki; Aoshima, Hisae; Gao, Jian-Qing; Kokubo, Ken; Oshima, Takumi; Nagano, Kazuya; Higashisaka, Kazuma; Mashino, Tadahiko; Tsutsumi, Yasuo

    2016-12-01

    The therapeutic effects of fullerene derivatives on many models of inflammatory disease have been demonstrated. The anti-inflammatory mechanisms of these nanoparticles remain to be elucidated, though their beneficial roles in allergy and autoimmune diseases suggest their suppressive potential in acquired immunity. Here, we evaluated the effects of C60 pyrrolidine tris-acid (C60-P) and polyhydroxylated fullerene (C60(OH)36) on the acquired immune response in vitro and in vivo. In vitro, both C60 derivatives had dose-dependent suppressive effects on T cell receptor-mediated activation of T cells and antibody production by B cells under anti-CD40/IL-4 stimulation, similar to the actions of the antioxidant N-acetylcysteine. In addition, C60-P suppressed ovalbumin-specific antibody production and ovalbumin-specific T cell responses in vivo, although T cell-independent antibodies responses were not affected by C60-P. Together, our data suggest that fullerene derivatives can suppress acquired immune responses that require T cells.

  2. Band structure of fcc-C60 solid state crystal study

    Directory of Open Access Journals (Sweden)

    S Javanbakht

    2009-09-01

    Full Text Available We studied the architecture of the C60 cluster to drive its atomic positions which can be seen at room temperature. We then used the obtained carbon positions as a basis set for the fcc structure to construct the fcc-C60 compound. Self consistent calculations were performed based on the density functional theory (DFT utilizing the accurate WIEN2K code to solve the single-particle Kohen-Sham equation within the augmented plane waves plus local orbital (APW+lo method. The cohesive energy has been found to be 1.537 eV for the fcc-C60 . The calculated small cohesive energy that results from the weak Van der Waals-London interactions among a C60 cluster with its nearest neighbors is in good agreement with experiment. The electron densities of states (DOSs were calculated for a C60 macromolecule as well as the fcc-C60 compound and the results were compared with each other. The band gap from DOS calculations has been found to be 0.7 eV. Band structures were also calculated within the generalized gradient approximation (GGA. The band structure calculation results in 1.04 eV for the direct band gap. Two kinds of σ and π bonds were determined in the band structure. Our results are in good agreement with experiment and pseudopotential calculations.

  3. Positively and Negatively Charged Cesium and (C60)mCsn Cluster Ions

    Science.gov (United States)

    2016-01-01

    We report on the formation and ionization of cesium and C60Cs clusters in superfluid helium nanodroplets. Size distributions of positively and negatively charged (C60)mCsn± ions have been measured for m ≤ 7, n ≤ 12. Reproducible intensity anomalies are observed in high-resolution mass spectra. For both charge states, (C60)mCs3± and (C60)mCs5± are particularly abundant, with little dependence on the value of m. Distributions of bare cesium cluster ions also indicate enhanced stability of Cs3± and Cs5±, in agreement with theoretical predictions. These findings contrast with earlier reports on highly Cs-doped cationic fullerene aggregates which showed enhanced stability of C60Cs6 building blocks attributed to charge transfer. The dependence of the (C60)mCs3– anion yield on electron energy shows a resonance that, surprisingly, oscillates in strength as m increases from 1 to 6. PMID:28572870

  4. Exploration and characterization of new synthesis methods for C60 colloidal suspensions in water

    Science.gov (United States)

    Hilburn, Martha E.

    Buckminsterfullerene, C60, has been used in the production of several commercial products from badminton racquets and lubricants for their mechanical properties to cosmetics and even dietary supplements for their "antioxidant" properties. Multi-ton production of C60 began in 2003 encouraging serious consideration of its fate in the environment in the case of an accidental release or improper disposal. Although C60 is practically insoluble in water, it readily forms stable aqueous colloidal suspensions (termed nC60) through solvent exchange methods or long-term vigorous stirring in water. Two new solvent exchange methods for synthesizing nC60 are presented. These methods combine key advantages of multiple existing synthesis methods including high yield, narrow particle size distribution, short synthesis time, and an absence of solvents such as tetrahydrofuran that have historically caused problems in laboratory synthesized aggregates. The resulting samples are attractive candidates for use in controlled environmental impact, biological, and toxicity studies. An improved method for quantifying residual solvents in nC60 samples utilizing solid phase micro extraction gas chromatography mass spectrometry (SPME-GC-MS) is also discussed.

  5. Preparation of C60 Nanowhiskers-SnO2 Nanocomposites and Photocatalytic Degradation of Organic Dyes.

    Science.gov (United States)

    Park, Hae Soo; Ko, Weon Bae

    2015-10-01

    C60 nanowhiskers were prepared using a liquid-liquid interfacial precipitation (LLIP) method. Tin oxide (SnO2) nanoparticles were synthesized by a reaction of tin (IV) chloride pentahydrate with ammonium nitrate in an electric furnace. The C60 nanowhiskers-SnO2 nanocomposites were calcined in an electric furnace at 700 °C under an inert argon gas atmosphere for 2 h. The crystallinity, morphology and optical properties of the samples were characterized by X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Raman spectroscopy and UV-vis spectrophotometry. The photocatalytic activity of the C60 nanowhiskers-SnO2 nanocomposites in the degradation of the organic dyes, such as methylene blue, methyl orange, rhodamine B, and brilliant green, under ultraviolet light at 254 nm by UV-vis spectrophotometry was evaluated and compared with that of C60 nanowhiskers and SnO2 nanoparticles. The experimental results showed that C60 nanowhiskers-SnO2 nanocomposites exhibited remarkably higher photocatalytic degradation of organic dyes compared to C60 nanowhiskers and SnO2 nanoparticles.

  6. Biomedical potential of the reactive oxygen species generation and quenching by fullerenes (C60).

    Science.gov (United States)

    Markovic, Zoran; Trajkovic, Vladimir

    2008-09-01

    Fullerene (C60), a third carbon allotrope, is a classical engineered material with the potential application in biomedicine. One of the biologically most relevant features of C60 is the ability to quench various free radicals, behaving as a "free radical sponge". Conversely, photosensitization of C60 leads to its transition to a long-lived triplet excited state and the subsequent energy or electron transfer to molecular oxygen, yielding highly reactive singlet oxygen (1O2) or superoxide anion (O2-), respectively. These reactive oxygen species (ROS) react with a wide range of biological targets and are known to be involved in both cellular signaling and cell damage. Therefore, the dual property of fullerenes to either quench or generate cell-damaging ROS could be potentially exploited for their development as cytoprotective or cytotoxic anticancer/antimicrobial agents. However, the attempts to that effect have been hampered by the extremely low water solubility of C60, and by the fact that solubilization procedures profoundly influence the ROS-generating/quenching properties of C60, either through chemical modification or through formation of complex nanoscale particles with different photophysical properties. We here analyze the mechanisms and biological consequences of ROS generation/quenching by C60, focusing on the influence that different physico-chemical alterations exert on its ROS-related biological behavior.

  7. The applications of buckminsterfullerene C60 and derivatives in orthopaedic research.

    Science.gov (United States)

    Liu, Qihai; Cui, Quanjun; Li, Xudong Joshua; Jin, Li

    2014-04-01

    Abstract Buckminsterfullerene C60 and derivatives have been extensively explored in biomedical research due to their unique structure and unparalleled physicochemical properties. C60 is characterized as a "free radical sponge" with an anti-oxidant efficacy several hundred-fold higher than conventional anti-oxidants. Also, the C60 core has a strong electron-attracting ability and numerous functional compounds with widely different properties can be added to this fullerene cage. This review focused on the applications of C60 and derivatives in orthopaedic research, such as the treatment of cartilage degeneration, bone destruction, intervertebral disc degeneration (IVDD), vertebral bone marrow disorder, radiculopathy, etc., as well as their toxicity in vitro and in vivo. We suggest that C60 and derivatives, especially the C60 cores coupled with functional groups presenting new biological and pharmacological activities, are advantageous in orthopaedic research and will be promising in clinical performance for musculoskeletal disorders treatment; however, the pharmacokinetics and toxicology of these agents as local/systemic administration need to be carefully determined.

  8. Resonant core spectroscopies of the charge transfer interactions between C60 and the surfaces of Au(111), Ag(111), Cu(111) and Pt(111)

    Science.gov (United States)

    Gibson, Andrew J.; Temperton, Robert H.; Handrup, Karsten; O'Shea, James N.

    2017-03-01

    Charge transfer interactions between C60 and the metal surfaces of Ag(111), Cu(111), Au(111) and Pt(111) have been studied using synchrotron-based photoemission, resonant photoemission and X-ray absorption spectroscopies. By placing the X-ray absorption and valence band spectra on a common binding energy scale, the energetic overlap of the unoccupied molecular orbitals with the density of states of the underlying metal surface have been assessed in the context of possible charge transfer pathways. Resonant photoemission and resonant Auger data, measuring the valence region as a function of photon energy for C60 adsorbed on Au(111) reveals three constant high kinetic energy features associated with Auger-like core-hole decay involving an electron transferred from the surface to the LUMO of the molecule and electrons from the three highest occupied molecular orbitals, respectively and in the presence of ultra-fast charge transfer of the originally photoexcited molecule to the surface. Data for the C60/Ag(111) surface reveals an additional Auger-like feature arising from a core-hole decay process involving more than one electron transferred from the surface into the LUMO. An analysis of the relative abundance of these core-hole decay channels estimates that on average 2.4 ± 0.3 electrons are transferred from the Ag(111) surface into the LUMO. A core-hole clock analysis has also been applied to assess the charge transfer coupling in the other direction, from the molecule to the Au(111) and Ag(111) surfaces. Resonant photoemission and resonant Auger data for C60 molecules adsorbed on the Pt(111) and Cu(111) surfaces are shown to exhibit no super-Auger features, which is attributed to the strong modification of the unoccupied molecular orbitals arising from stronger chemical coupling of the molecule to the surface.

  9. Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations

    Science.gov (United States)

    Felker, Peter M.; Bačić, Zlatko

    2017-02-01

    We report on variational solutions to the twelve-dimensional (12D) Schrödinger equation appertaining to the translation-rotation (TR) eigenstates of H2O@C60 dimer, associated with the quantized "rattling" motions of the two encapsulated H2O molecules. Both H2O and C60 moieties are treated as rigid and the cage-cage geometry is taken to be fixed. We consider the TR eigenstates of H2O@C60 monomers in the dimer to be coupled by the electric dipole-dipole interaction between water moieties and develop expressions for computing the matrix elements of that interaction in a dimer basis composed of products of monomer 6D TR eigenstates reported by us recently [P. M. Felker and Z. Bačić, J. Chem. Phys. 144, 201101 (2016)]. We use these expressions to compute TR Hamiltonian matrices of H2O@C60 dimer for two values of the water dipole moment and for various dimer geometries. 12D TR eigenstates of the dimer are then obtained by filter diagonalization. The results reveal two classes of eigenstates, distinguished by the leading order (first or second) at which dipole-dipole coupling contributes to them. The two types of eigenstates differ in the general magnitude of their dipole-induced energy shifts and in the dependence of those shifts on the value of the water dipole moment and on the distance between the H2O@C60 monomers. The dimer results are also found to be markedly insensitive to any change in the orientations of the C60 cages. Finally, the results lend some support for the interpretation that electric dipole-dipole coupling is at least partially responsible for the apparent reduced-symmetry environment experienced by H2O in the powder samples of H2O@C60 [K. S. K. Goh et al., Phys. Chem. Chem. Phys. 16, 21330 (2014)], but only if the water dipole is taken to have a magnitude close to that of free water. The methodology developed in the paper is transferable directly to the calculation of TR eigenstates of larger H2O@C60 assemblies, that will be required for more

  10. Electric-dipole-coupled H2O@C60 dimer: Translation-rotation eigenstates from twelve-dimensional quantum calculations.

    Science.gov (United States)

    Felker, Peter M; Bačić, Zlatko

    2017-02-28

    We report on variational solutions to the twelve-dimensional (12D) Schrödinger equation appertaining to the translation-rotation (TR) eigenstates of H2O@C60 dimer, associated with the quantized "rattling" motions of the two encapsulated H2O molecules. Both H2O and C60 moieties are treated as rigid and the cage-cage geometry is taken to be fixed. We consider the TR eigenstates of H2O@C60 monomers in the dimer to be coupled by the electric dipole-dipole interaction between water moieties and develop expressions for computing the matrix elements of that interaction in a dimer basis composed of products of monomer 6D TR eigenstates reported by us recently [P. M. Felker and Z. Bačić, J. Chem. Phys. 144, 201101 (2016)]. We use these expressions to compute TR Hamiltonian matrices of H2O@C60 dimer for two values of the water dipole moment and for various dimer geometries. 12D TR eigenstates of the dimer are then obtained by filter diagonalization. The results reveal two classes of eigenstates, distinguished by the leading order (first or second) at which dipole-dipole coupling contributes to them. The two types of eigenstates differ in the general magnitude of their dipole-induced energy shifts and in the dependence of those shifts on the value of the water dipole moment and on the distance between the H2O@C60 monomers. The dimer results are also found to be markedly insensitive to any change in the orientations of the C60 cages. Finally, the results lend some support for the interpretation that electric dipole-dipole coupling is at least partially responsible for the apparent reduced-symmetry environment experienced by H2O in the powder samples of H2O@C60 [K. S. K. Goh et al., Phys. Chem. Chem. Phys. 16, 21330 (2014)], but only if the water dipole is taken to have a magnitude close to that of free water. The methodology developed in the paper is transferable directly to the calculation of TR eigenstates of larger H2O@C60 assemblies, that will be required for more

  11. Donor-acceptor type blends composed of black phosphorus and C60 for solid-state optical limiters.

    Science.gov (United States)

    Shi, Makai; Huang, Shutong; Dong, Ningning; Liu, Zhiwei; Gan, Fan; Wang, Jun; Chen, Yu

    2017-12-15

    Novel donor-acceptor blends composed of black phosphorus (BP) as an electron donor and C60 as an electron acceptor have been prepared and successfully embedded into a non-optically active poly(methylmethacrylate) (PMMA) matrix producing a BP:C60/PMMA film. In contrast to C60, BP and non-annealed BP:C60 blends, annealed BP:C60 blends show a significantly enhanced optical limiting response due to the thermal-induced intermolecular charge transfer effect between BP and C60.

  12. Synthesis of large macrocyclic azacalix[n]pyridines (n = 6 - 9) and their complexation with fullerenes C(60) and C(70).

    Science.gov (United States)

    Zhang, En-Xuan; Wang, De-Xian; Zheng, Qi-Yu; Wang, Mei-Xiang

    2008-06-19

    Large methylazacalix[n]pyridines (n = 6-9) were synthesized effectively from the Pd-catalyzed macrocyclic fragment coupling reactions between alpha,omega-dibrominated and alpha,omega-diaminated linear oligomers. As macrocyclic host molecules, they formed a 1:1 complex with fullerenes C(60) and C(70) with association constants ranging from 3 x 10(4) to 1 x 10(5) M(-1).

  13. Self-Cleaning Photocatalytic Polyurethane Coatings Containing Modified C60 Fullerene Additives

    Directory of Open Access Journals (Sweden)

    Jeffrey G. Lundin

    2014-08-01

    Full Text Available Surfaces are often coated with paint for improved aesthetics and protection; however, additional functionalities that impart continuous self-decontaminating and self-cleaning properties would be extremely advantageous. In this report, photochemical additives based on C60 fullerene were incorporated into polyurethane coatings to investigate their coating compatibility and ability to impart chemical decontaminating capability to the coating surface. C60 exhibits unique photophysical properties, including the capability to generate singlet oxygen upon exposure to visible light; however, C60 fullerene exhibits poor solubility in solvents commonly employed in coating applications. A modified C60 containing a hydrophilic moiety was synthesized to improve polyurethane compatibility and facilitate segregation to the polymer–air interface. Bulk properties of the polyurethane films were analyzed to investigate additive–coating compatibility. Coatings containing photoactive additives were subjected to self-decontamination challenges against representative chemical contaminants and the effects of additive loading concentration, light exposure, and time on chemical decontamination are reported. Covalent attachment of an ethylene glycol tail to C60 improved its solubility and dispersion in a hydrophobic polyurethane matrix. Decomposition products resulting from oxidation were observed in addition to a direct correlation between additive loading concentration and decomposition of surface-residing contaminants. The degradation pathways deduced from contaminant challenge byproduct analyses are detailed.

  14. First Production of C60 Nanoparticle Plasma Jet for Study of Disruption Mitigation for ITER

    Science.gov (United States)

    Bogatu, I. N.; Thompson, J. R.; Galkin, S. A.; Kim, J. S.; Brockington, S.; Case, A.; Messer, S. J.; Witherspoon, F. D.

    2012-10-01

    Unique fast response and large mass-velocity delivery of nanoparticle plasma jets (NPPJs) provide a novel application for ITER disruption mitigation, runaway electrons diagnostics and deep fueling. NPPJs carry a much larger mass than usual gases. An electromagnetic plasma gun provides a very high injection velocity (many km/s). NPPJ has much higher ram pressure than any standard gas injection method and penetrates the tokamak confining magnetic field. Assimilation is enhanced due to the NP large surface-to-volume ratio. Radially expanding NPPJs help achieving toroidal uniformity of radiation power. FAR-TECH's NPPJ system was successfully tested: a coaxial plasma gun prototype (˜35 cm length, 96 kJ energy) using a solid state TiH2/C60 pulsed power cartridge injector produced a hyper-velocity (>4 km/s), high-density (>10^23 m-3), C60 plasma jet in ˜0.5 ms, with ˜1-2 ms overall response-delivery time. We present the TiH2/C60 cartridge injector output characterization (˜180 mg of sublimated C60 gas) and first production results of a high momentum C60 plasma jet (˜0.6 g.km/s).

  15. The effect of gate voltage on the electrical transport properties in the contacts of C60 to carbon nanotube leads

    Directory of Open Access Journals (Sweden)

    AA Shokri

    2012-06-01

    Full Text Available  In this paper, we examined the effect of gate voltage, bias voltage, contact geometries and the different bond lengths on the electrical transport properties in a nanostructure consisting of C60 molecule attached to two semi-infinite leads made of single wall carbon nanotubes in the coherent regime. Our calculation was based on the Green’s function method within nearest-neighbour tight-binding approximation. After the calculation was of transmission, the electrical current was obtained by the Landauer-Buttiker formula. Next, the effect of the mentioned factors was investigated in the nanostructure. The application of the present results may be useful in designing devices based on molecular electronics in nanoscale.

  16. Passing Current through Touching Molecules

    DEFF Research Database (Denmark)

    Schull, G.; Frederiksen, Thomas; Brandbyge, Mads

    2009-01-01

    The charge flow from a single C-60 molecule to another one has been probed. The conformation and electronic states of both molecules on the contacting electrodes have been characterized using a cryogenic scanning tunneling microscope. While the contact conductance of a single molecule between two...

  17. C60+ - looking for the bucky-ball in interstellar space

    Science.gov (United States)

    Galazutdinov, G. A.; Shimansky, V. V.; Bondar, A.; Valyavin, G.; Krełowski, J.

    2017-03-01

    The laboratory gas-phase spectrum recently published by Campbell et al. has reinvigorated attempts to confirm the presence of the C_{60}^+ cation in the interstellar medium, through an analysis of the spectra of hot, reddened stars. This search is hindered by at least two issues that need to be addressed: (I) the wavelength range of interest is severely polluted by strong water-vapour lines coming from the Earth's atmosphere; (II) one of the major bands attributed to C_{60}^+, at 9633 Å, is blended with the stellar Mg II line, which is susceptible to non-local thermodynamic equilibrium effects in hot stellar atmospheres. Both these issues are carefully considered here for the first time, based on high-resolution and high signal-to-noise ratio echellé spectra for 19 lines of sight. The result is that the presence of C_{60}^+ in interstellar clouds is brought into question.

  18. Graphene oxide-Li(+)@C60 donor-acceptor composites for photoenergy conversion.

    Science.gov (United States)

    Supur, Mustafa; Kawashima, Yuki; Ohkubo, Kei; Sakai, Hayato; Hasobe, Taku; Fukuzumi, Shunichi

    2015-06-28

    An ionic endohedral metallofullerene (Li(+)@C60) with mild hydrophilic nature was combined with graphene oxide (GO) to construct a donor-acceptor composite in neat water. The resulting composite was characterised by UV-Vis and Raman spectroscopy, powder X-ray diffraction, dynamic light scattering measurements and transmission electron microscopy. Theoretical calculations (DFT at the B3LYP/6-31(d) level) were also utilized to gain further insight into the composite formation. As detected by electron paramagnetic resonance spectroscopy, photoexcitation of the GO-Li(+)@C60 composite results in electron transfer from GO to the triplet excited state of Li(+)@C60, leading to photocurrent generation at the OTE/SnO2 electrode.

  19. The interaction of C60 on Si(111 7x7 studied by Supersonic Molecular Beams: interplay between precursor kinetic energy and substrate temperature in surface activated processes.

    Directory of Open Access Journals (Sweden)

    Lucrezia eAversa

    2015-06-01

    Full Text Available Buckminsterfullerene (C60 is a molecule fully formed of carbon that can be used, owing to its electronic and mechanical properties, as clean precursor for the growth of carbon-based materials, ranging from -conjugated systems (graphenes to synthesized species, e.g. carbides such as silicon carbide (SiC. To this goal, C60 cage rupture is the main physical process that triggers material growth. Cage breaking can be obtained either thermally by heating up the substrate to high temperatures (630°C, after C60 physisorption, or kinetically by using Supersonic Molecular Beam Epitaxy (SuMBE techniques. In this work, aiming at demonstrating the growth of SiC thin films by C60 supersonic beams, we present the experimental investigation of C60 impacts on Si(111 7x7 kept at 500°C for translational kinetic energies ranging from 18 to 30 eV. The attained kinetically activated synthesis of SiC submonolayer films is probed by in-situ surface electron spectroscopies (XPS and UPS. Furthermore, in these experimental conditions the C60-Si(111 7×7 collision has been studied by computer simulations based on a tight-binding approximation to Density Functional Theory, DFT. Our theoretical and experimental findings point towards a kinetically driven growth of SiC on Si, where C60 precursor kinetic energy plays a crucial role, while temperature is relevant only after cage rupture to enhance Si and carbon reactivity. In particular, we observe a counterintuitive effect in which for low kinetic energy (below 22 eV, C60 bounces back without breaking more effectively at high temperature due to energy transfer from excited phonons. At higher kinetic energy (22 < K < 30 eV, for which cage rupture occurs, temperature enhances reactivity without playing a major role in the cage break. These results are in good agreement with ab-initio molecular dynamics simulations. SuMBE is thus a technique able to drive materials growth at low temperature regime.

  20. Nitric oxide assisted C60 secondary ion mass spectrometry for molecular depth profiling of polyelectrolyte multilayers.

    Science.gov (United States)

    Zappalà, G; Motta, V; Tuccitto, N; Vitale, S; Torrisi, A; Licciardello, A

    2015-12-15

    Secondary ion mass spectrometry (SIMS) with polyatomic primary ions provides a successful tool for molecular depth profiling of polymer systems, relevant in many technological applications. Widespread C60 sources, however, cause in some polymers extensive damage with loss of molecular information along depth. We study a method, based on the use of a radical scavenger, for inhibiting ion-beam-induced reactions causing sample damage. Layered polystyrene sulfonate and polyacrylic acid based polyelectrolyte films, behaving differently towards C60 beam-induced damage, were selected and prepared as model systems. They were depth profiled by means of time-of-flight (TOF)-SIMS in dual beam mode, using fullerene ions for sputtering. Nitric oxide was introduced into the analysis chamber as a radical scavenger. The effect of sample cooling combined with NO-dosing on the quality of depth profiles was explored. NO-dosing during C60-SIMS depth profiling of >1 micrometer-thick multilayered polyelectrolytes allows detection, along depth, of characteristic fragments from systems otherwise damaged by C60 bombardment, and increases sputtering yield by more than one order of magnitude. By contrast, NO has little influence on those layers that are well profiled with C60 alone. Such leveling effect, more pronounced at low temperature, leads to a dramatic improvement of profile quality, with a clear definition of interfaces. NO-dosing provides a tool for extending the applicability, in SIMS depth profiling, of the widely spread fullerene ion sources. In view of the acceptable erosion rates on inorganics, obtainable with C60, the method could be of relevance also in connection with the 3D-imaging of hybrid polymer/inorganic systems. Copyright © 2015 John Wiley & Sons, Ltd.

  1. Theoretical Studies on Electronic States of Rh-C60. Possibility of a Room-temperature Organic Ferromagnet

    Directory of Open Access Journals (Sweden)

    K. Yamaguchi

    2004-08-01

    Full Text Available A possible mechanism for a ferromagnetic interaction in the rhombic (Rh formof C60 (Rh-C60 is suggested on the basis of theoretical studies in relation to cage distortionof the C60 unit in the polymerized 2D-plane. Band structure calculations on Rh-C60 showthat cage distortion leads to competition between diamagnetic and ferromagnetic states,which give rise to the possibility of thermally populating the ferromagnetic state.

  2. Effect of C60 adducts on the dynamic structure of aromatic solvation shells

    Science.gov (United States)

    Peerless, James S.; Bowers, G. Hunter; Kwansa, Albert L.; Yingling, Yaroslava G.

    2017-06-01

    We report herein on the use of all-atom molecular dynamics simulations to investigate the solvation environment of C60 and four C60-derived fullerenes immersed in a variety of aromatic solvents. Utilizing a recently developed solvation shell analysis technique that quantifies the spatial relationships between fullerenes and solvent on a molecular level, we show that the number of fullerene substituents and solvent chemistry are crucial determinants of the solvation shell structure and thus fullerene solvation behavior. Specifically, it is shown for the derivatives investigated that the number of fullerene substituents is more critical to solvation behavior than the substituent chemistry.

  3. Energy-level alignment at interfaces between manganese phthalocyanine and C60

    Directory of Open Access Journals (Sweden)

    Daniel Waas

    2017-04-01

    Full Text Available We have used photoelectron spectroscopy to determine the energy-level alignment at organic heterojunctions made of manganese phthalocyanine (MnPc and the fullerene C60. We show that this energy-level alignment depends upon the preparation sequence, which is explained by different molecular orientations. Moreover, our results demonstrate that MnPc/C60 interfaces are hardly suited for application in organic photovoltaic devices, since the energy difference of the two lowest unoccupied molecular orbitals (LUMOs is rather small.

  4. Relation of structure and superconducting transition temperatures in A3C60

    Science.gov (United States)

    Fleming, R. M.; Ramirez, A. P.; Rosseinsky, M. J.; Murphy, D. W.; Haddon, R. C.; Zahurak, S. M.; Makhija, A. V.

    1991-08-01

    The preparation of a series of single-phase, isostructural fcc superconductors with composition A3C60 (where A is K, Rb, Cs, or a mixture of these) is reported, and it is shown that Tc increases monotonically with the size of the unit cell. Extended Hueckel band-structure calculations also show a monotonic increase in the density of states at the Fermi level, N(Ev), with lattice parameter. The primary implication of these results is that all A3C60 superconductors have the same structure and that changes in Tc can be accounted for by changes in N(Ev).

  5. Study of non-covalent interaction between a designed monoporphyrin and fullerenes (C60 and C70) in absence and presence of silver nanoparticles.

    Science.gov (United States)

    Mitra, Ratul; Bauri, Ajoy K; Bhattacharya, Sumanta

    2012-10-01

    The present article reports on supramolecular interaction between fullerenes (C(60) and C(70)) and a designed monoporphyrin, e.g., 5,15-di(para-methoxyphenyl)zincporphyrin (1), in absence and presence of silver nanoparticles (AgNp) having diameter of ~3-7 nm in toluene. While UV-Vis studies establish the ground state electronic interaction between fullerenes and 1 in absence and presence of AgNp, steady state fluorescence experiment enables us to determine the value of binding constant (K) for the fullerene-1 complexes in solution. Steady state fluorescence measurement reveals that reduction in the K value takes place for both C(60)-1 (K=1560 dm(3) mol(-1)) and C(70)-1 systems (K=14,970 dm(3) mol(-1)) in presence of AgNp, i.e., K C(60)(-1)=1445 dm(3) mol(-1) and Kc(60-)(1)=14,550 dm(3) mol(-1). SEM measurements establish formation of surface holes in fullerene-1-AgNp structure. Both SEM and dynamic light scattering measurement demonstrates that the electrostatic attraction between porphyrin-based supramolecules and AgNp is very much responsible behind the formation of larger aggregates. Quantum chemical calculations evoke the single projection geometric structures of the fullerene-1 complexes in vacuo and well interpret the alignment of the C(60) and C(70) molecule with the flat -belt region of 1. Copyright © 2012 Elsevier B.V. All rights reserved.

  6. Trapping N5 rings and N3 chains on the outer surface of fullerene C60: a theoretical study.

    Science.gov (United States)

    Liang, Yanhong; Gao, Xiaozhen; Li, Nan; Zhang, Xiuhui

    2015-10-01

    The capture of N3-chains and N5-rings on the outer surface of C60 was studied using density functional calculations. For the neutral N5-ring, it was found that a N5-ring trapped by a C60 cage becomes more stable than an isolated N5-ring radical, and a C60-N5 compound with a C-N bond at an exohedral position of C60 is more stable than an isomer with the N5-ring encapsulated in C60. Such stability arises from the reduction in molecular strain energy, and charge transfer from C60 to N5. Dynamics calculations indicate that capture of the N5-ring on the outer surface of C60 is a barrierless process. Furthermore, the trapping sites of more N5-rings on the C60 were determined using condensed Fukui functions, where the N5-rings prefer to be trapped on the surface to form addition products across 6,6-junctions. Based on the optimized geometries of C60-(N5) n (n = 2, 6, 10), their chemical stabilities were found to be comparable with that of C60 in terms of the gap between the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals. Similar phenomena were found for an N3-chain wrapped on the surface of C60. However, the results of the average adsorption energies show that C60 can capture N5-rings more effectively than N3-chains.

  7. Temporal Changes in Aqu/C60 Physical-Chemical, Deposition, and Transport Characteristics in Aqueous Systems

    Science.gov (United States)

    Little is known about how temporal changes in the physical–chemical properties of C60 aggregates formed in aqueous systems (termed aqu/C60) can impact transport pathways contributing to ecological exposures. In this study three aqu/C60 suspensions of short-term (100 days), interm...

  8. Influence of C60 co-deposition on the growth kinetics of diindenoperylene-From rapid roughening to layer-by-layer growth in blended organic films

    Science.gov (United States)

    Lorch, C.; Novák, J.; Banerjee, R.; Weimer, S.; Dieterle, J.; Frank, C.; Hinderhofer, A.; Gerlach, A.; Carla, F.; Schreiber, F.

    2017-02-01

    We investigated the growth of the two phase-separating materials diindenoperylene (DIP) and buckminsterfullerene C60 with different mixing ratio in real-time and in situ by X-ray scattering experiments. We found that at room temperature, mixtures with an excess of DIP show a growth mode which is very close to the perfect layer-by-layer limit with DIP crystallites forming over the entire film thickness. An unexpected increase in the island size is observed for these mixtures as a function of film thickness. On the other hand, equimolar and C60 dominated mixtures grow with poor crystallinity but form very smooth films. Additionally, it is observed that higher substrate temperatures lead to an increase in the length scale of phase separation with film thickness.

  9. UV Irradiation and Humic Acid Mediate Aggregation of Aqueous Fullerene (nC60) Nanoparticles

    Science.gov (United States)

    The transport and fate of engineered nanomaterials is affected by multiple environmental factors, including sunlight and natural organic matter. In this study, the initial aggregation kinetics of aqueous fullerene (nC60) nanoparticles before and after UVA irradiation was investig...

  10. Non-aqueous capillary electrophoresis separation of fullerenes and C60 fullerene derivatives.

    Science.gov (United States)

    Astefanei, Alina; Núñez, Oscar; Galceran, M Teresa

    2012-08-01

    As the interest in the use of fullerene compounds in biomedical and cosmetic applications increases, so too does the need to develop methods for their determination and quantitation in such complex matrices. In this work, we studied the behavior of C60 and C70 fullerenes in non-aqueous capillary electrophoresis, as well as two C60 fullerene derivatives not previously reported by any electrophoretic method, N-methyl-fulleropyrrolidine and (1,2-methanofullerene C60)-61-carboxylic acid. The separation was performed using fused-silica capillaries with an I.D. of 50 μm and tetraalkylammonium salts, namely tetra-n-decylammonium bromide (200 mM) and tetraethylammonium bromide (40 mM), in a solvent mixture containing 6 % methanol and 10 % acetic acid in acetonitrile/chlorobenzene (1:1 v/v) as the background electrolyte. Detection limits, based on a signal-to-noise ratio of 3:1, were calculated, and values between 1 and 3.7 mg/L were obtained. Good run-to-run and day-to-day precisions on concentration were achieved with relative standard deviation lower than 15 %. For the first time, an electrophoretic technique has been applied for the analysis of C60 fullerene in a commercial cosmetic cream. A standard addition method was used for quantitation, and the result was compared with that obtained by analyzing the same cream by liquid chromatography coupled to mass spectrometry.

  11. Synthesis of Diads and Triads Derived from Carotenoids and Fullerene C60

    Directory of Open Access Journals (Sweden)

    Devens Gust

    2000-03-01

    Full Text Available A convenient procedure for the synthesis of supramolecules bearing carotenoids and fullerene C60 is reported. The amphipathic nature and the high yield of charge separation of these compounds make them candidates in the formation of transmembrane charge gradients.

  12. Fullerene (C60)/CdS nanocomposite with enhanced photocatalytic activity and stability

    Science.gov (United States)

    Cai, Qiang; Hu, Zhuofeng; Zhang, Qian; Li, Boyuan; Shen, Zhurui

    2017-05-01

    Herein, the fullerene (C60)/CdS nanocomposite has been fabricated by a facile one-pot hydrothermal method. Its photocatatlytic hydrogen (H2) evolution rate and degradation efficiency of Rhodamine B (Rh B) are evaluated under visible light irradiation (λ ≥ 420 nm). The content of C60 has been changed from 0.4 wt% to 8 wt%, and the optimal value for photocatalytic activity is determined to be 0.4 wt%. The H2 evolution rate over this optimal sample reaches 1.73 mmol h-1 g-1 and its apparent degradation rate of Rh B is 0.089 min-1 (degradation efficiency of 97% within 40 min), which is 2.3 times and 1.5 times compared to that of pure CdS reference. Moreover, the photocorrosion of CdS in composite is effectively suppressed, and its photocatalytic activity can be well maintained after three recycles (97.8% retaining for composite vs. 84.4% retaining for CdS). Then, the enhanced photocatalytic activity and stability of C60/CdS nanocomposite are further studied by spectroscopic and electrochemical methods. Results show that the C60 species covering on the surface of CdS can efficiently accelerate the separation and transfer of photoexcited charge carriers, which can improve its activity, and reduce the photocorrosion of CdS.

  13. Charge-transfer and structure in C-60 adsorption on metal surfaces

    NARCIS (Netherlands)

    Hunt, M.R.C.; Modesti, S.; Rudolf, P.; Palmer, R.E.

    1995-01-01

    The charge state and structure of C60 monolayers deposited on Au(110), polycrystalline Ag, and Ni(110) have been investigated by electron-energy-loss spectroscopy and low-energy electron diffraction. The vibrational excitation spectra have been used to obtain a quantitative determination of the

  14. Charge carrier dynamics at the pentacene-C60 interface (Conference Presentation)

    Science.gov (United States)

    Döring, Robin Carl; Karthäuser, Andrea; Breuer, Tobias; Witte, Gregor; Chatterjee, Sangam

    2017-02-01

    Organic molecular solids feature various properties considered advantageous for next-generation photovoltaic devices such as mechanical flexibility and ease of fabrication by, e.g., large-scale and large volume printing. Additionally, Singlet-Exciton Fission may allow surpassing the Shockley-Queisser limit. Here, one photoexcited singlet-type exciton decays into two triplet-type excitons, effectively doubling the number of excited charge carriers. Hence, above-unity quantum efficiencies may be achieved in photovoltaics and have been reported in for example, pentacene (PEN) -C60 heterojunctions. Here, we study the carrier dynamics at well-defined PEN-C60 interface model systems by time-resolved photoluminescence spectroscopy experiments for different excitation photon energies. Thereby, we disentangle charge transfer and excitation dynamics, i.e., injection, transport, dissociation, and extraction. The photoluminescence spectra reveal two distinct transition energies associated with charge-transfer (CT) states expected from photoelectron spectroscopy experiments. These long-lived transitions show a clear dependence on excitation energy, corroborating the proposed CT transitions and revealing the fact that carriers need to be created in both individual constituents for CT transitions to be observable. Additionally, the C60 photoluminescence efficiency strongly quenches for increasing PEN coverage while the lifetime is drastically enhanced yielding strong evidence for an electron transfer between the PEN ground state and C60 when only the latter is photoexcited.

  15. How redox conditions and irradiation affect sorption of PAHs by dispersed fullerenes (nC60).

    Science.gov (United States)

    Hüffer, Thorsten; Kah, Melanie; Hofmann, Thilo; Schmidt, Torsten C

    2013-07-02

    Surface properties, dispersion state, and sorption behavior of carbon-based nanomaterials will change after being released into the environment. To study these processes, five different scenarios were considered to probe the impact of changes in surface properties of dispersed fullerenes (nC60) on their sorption potential due to irradiation and presence of oxygen. Sorption isotherms of pyrene by nC60 were determined at environmentally relevant concentrations applying a passive sampling method. Isotherms of all dispersion scenarios were best fit with the Dubinin-Ashthakov model. Sorption was strongest for nC60 kept under anoxic condition. Both the presence of oxygen and irradiation significantly decreased the sorption capacity of nC60, while commercially available polyhydroxy fullerenes had the smallest sorption. In addition, competition for sorption sites was never observed in multiple sorbate experiments with four polycyclic aromatic hydrocarbons at small concentration. A strong relationship between sorption coefficients and hydrophobic properties of sorbates suggests that hydrophobic interactions are of major importance. The results emphasize that aging of released fullerenes results in a reduced strength of interactions with nonpolar compounds and, thus, reduces the impact on the environmental transport of hydrophobic pollutants.

  16. Colloidal Behavior of Fullerenes (nC60): Role of Coions

    Science.gov (United States)

    Effects of coions on the average initial aggregate size (DH) and zeta potential (ZP) of nC60 in mono and divalent counterion (10 mM) systems were investigated at pH 3, 5.8, and 10. Differences in the effects of SO42-and Cl- could not be established, in presence of Na+, for all pH...

  17. Analytical study of PPV-oligomer- and C-60-based devices for optimising organic solar cells

    NARCIS (Netherlands)

    Geens, W.; Poortmans, J.; Jain, S.C.; Nijs, J.; Mertens, R.; Veenstra, S.C.; Krasnikov, V.V.; Hadziioannou, G

    2000-01-01

    A blend of a 5-ring n-octyloxy-substituted oligo(p-phenylene vinylene) and C60, sandwiched between two electrodes, has been used as the active layer for an organic solar cell. It delivered external quantum efficiencies up to 60% in the visible and 70% in the UV part of the spectrum. To unambiguously

  18. Effect of Humic Acid and Sunlight on the Generation of aqu/C60

    Science.gov (United States)

    Little is known about the effect of sunlight and natural organic matter, such as humic acid, on the aqueous suspension of fullerene C60. This knowledge gap limits our ability to determine the environmental impact of potential environmental releases of these materials. Aqueous sus...

  19. Fullerene C60: Surface Energy and Interfacial Interactions in Aqueous Systems

    Science.gov (United States)

    The underlying mechanisms of fullerene−fullerene, fullerene−water, and fullerene−soil surface interactions in aqueous systems are not well understood. To advance our understanding of these interfacial interactions, the surface properties of Buckminsterfullerene (C60) and quartz s...

  20. Size-exclusive Nanosensor for Quantitative Analysis of Fullerene C60: A Concept Paper

    Science.gov (United States)

    This paper presents the first development of a mass-sensitive nanosensor for the isolation and quantitative analyses of engineered fullerene (C60) nanoparticles, while excluding mixtures of structurally similar fullerenes. Amino-modified beta cyclodextrin (β-CD-NH

  1. Suspension and Characterization of Aqueous C60 Nanomaterials in Natural and Engineered Waters

    Science.gov (United States)

    Many current studies on the aqueous suspension of fullerene (aqu/C60) have used deionized water or simple salt solutions, and as a result little is know about the suspension of fullerene nanomatierals under environmentally relevant conditions, such as solutions that contain organ...

  2. Ultrahigh Performance C60 Nanorod Large Area Flexible Photoconductor Devices via Ultralow Organic and Inorganic Photodoping

    Science.gov (United States)

    Saran, Rinku; Stolojan, Vlad; Curry, Richard J.

    2014-01-01

    One dimensional single-crystal nanorods of C60 possess unique optoelectronic properties including high electron mobility, high photosensitivity and an excellent electron accepting nature. In addition, their rapid large scale synthesis at room temperature makes these organic semiconducting nanorods highly attractive for advanced optoelectronic device applications. Here, we report low-cost large-area flexible photoconductor devices fabricated using C60 nanorods. We demonstrate that the photosensitivity of the C60 nanorods can be enhanced ~400-fold via an ultralow photodoping mechanism. The photodoped devices offer broadband UV-vis-NIR spectral tuneability, exhibit a detectivitiy >109 Jones, an external quantum efficiency of ~100%, a linear dynamic range of 80 dB, a rise time 60 µs and the ability to measure ac signals up to ~250 kHz. These figures of merit combined are among the highest reported for one dimensional organic and inorganic large-area planar photoconductors and are competitive with commercially available inorganic photoconductors and photoconductive cells. With the additional processing benefits providing compatibility with large-area flexible platforms, these devices represent significant advances and make C60 nanorods a promising candidate for advanced photodetector technologies. PMID:24853479

  3. Detection of fullerenes (C60 and C70) in commercial cosmetics

    Science.gov (United States)

    Benn, Troy M.; Westerhoff, Paul; Herckes, Pierre

    2013-01-01

    Detection methods are necessary to quantify fullerenes in commercial applications to provide potential exposure levels for future risk assessments of fullerene technologies. The fullerene concentrations of five cosmetic products were evaluated using liquid chromatography with mass spectrometry to separate and specifically detect C60 and C70 from interfering cosmetic substances (e.g., castor oil). A cosmetic formulation was characterized with transmission electron microscopy, which confirmed that polyvinylpyrrolidone encapsulated C60. Liquid-liquid extraction of fullerenes from control samples approached 100% while solid-phase and sonication in toluene extractions yielded recoveries of 27–42%. C60 was detected in four commercial cosmetics ranging from 0.04 to 1.1 μg/g, and C70 was qualitatively detected in two samples. A single-use quantity of cosmetic (0.5 g) may contain up to 0.6 μg of C60, demonstrating a pathway for human exposure. Steady-state modeling of fullerene adsorption to biosolids is used to discuss potential environmental releases from wastewater treatment systems. PMID:21300421

  4. Conformational, IR spectroscopic and electronic properties of conium alkaloids and their adducts with C60 fullerene

    Science.gov (United States)

    Zabolotnyi, M. A.; Prylutskyy, Yu I.; Poluyan, N. A.; Evstigneev, M. P.; Dovbeshko, G. I.

    2016-08-01

    Conformational, IR spectroscopic and electronic properties of the components of Conium alkaloids (Conium maculatum) in aqueous environment were determined by model calculations and experiment. With the help of FT-IR spectroscopy the possibility of formation of an adduct between γ-coniceine alkaloid and C60 fullerene was demonstrated, which is important for further application of conium analogues in biomedical purposes.

  5. Detection of fullerenes (C60 and C70) in commercial cosmetics.

    Science.gov (United States)

    Benn, Troy M; Westerhoff, Paul; Herckes, Pierre

    2011-05-01

    Detection methods are necessary to quantify fullerenes in commercial applications to provide potential exposure levels for future risk assessments of fullerene technologies. The fullerene concentrations of five cosmetic products were evaluated using liquid chromatography with mass spectrometry to separate and specifically detect C60 and C70 from interfering cosmetic substances (e.g., castor oil). A cosmetic formulation was characterized with transmission electron microscopy, which confirmed that polyvinylpyrrolidone encapsulated C60. Liquid-liquid extraction of fullerenes from control samples approached 100% while solid-phase and sonication in toluene extractions yielded recoveries of 27-42%. C60 was detected in four commercial cosmetics ranging from 0.04 to 1.1 μg/g, and C70 was qualitatively detected in two samples. A single-use quantity of cosmetic (0.5 g) may contain up to 0.6 μg of C60, demonstrating a pathway for human exposure. Steady-state modeling of fullerene adsorption to biosolids is used to discuss potential environmental releases from wastewater treatment systems. Copyright © 2011 Elsevier Ltd. All rights reserved.

  6. Non conventional screening of the Coulomb interaction in C-60 and in carbon nanotubes

    NARCIS (Netherlands)

    van den Brink, J; Sawatzky, GA; Kuzmany, H; Fink, J; Mehring, M; Roth, S

    1998-01-01

    We study the screening of the Coulomb interaction in C-60 and carbon nanotubes. It is shown that for these systems the screening deviates strongly from the Clausius-Mossotti behavior. The short range interaction is strongly screened and the long range interaction is anti-screened, thereby strongly

  7. Symmetry-selected spin-split hybrid states in C-60/ferromagnetic interfaces

    DEFF Research Database (Denmark)

    Li, Dongzhe; Barreteau, Cyrille; Kawahara, Seiji Leo

    2016-01-01

    The understanding of orbital hybridization and spin polarization at the organic-ferromagnetic interface is essential in the search for efficient hybrid spintronic devices. Here, using first-principles calculations, we report a systematic study of spin-split hybrid states of C60 deposited on various...

  8. Efficient Energy Sensitization of C 60 and Application to Organic Photovoltaics

    KAUST Repository

    Trinh, Cong

    2013-08-14

    Fullerenes are currently the most popular electron-acceptor material used in organic photovoltaics (OPVs) due to their superior properties, such as good electron conductivity and efficient charge separation at the donor/acceptor interface. However, low absorptivity in the visible spectral region is a significant drawback of fullerenes. In this study, we have designed a zinc chlorodipyrrin derivative (ZCl) that absorbs strongly in the visible region (450-600 nm) with an optical density 7-fold higher than a C60 film. ZCl efficiently transfers absorbed photoenergy to C60 in mixed films. Application of ZCl as an energy sensitizer in OPV devices leads to an increase in the photocurrent from the acceptor layer, without changing the other device characteristics, i.e., open circuit voltage and fill factor. For example, C 60-based OPVs with and without the sensitizer give 4.03 and 3.05 mA/cm2, respectively, while both have VOC = 0.88 V and FF = 0.44. Our ZCl sensitization approach improves the absorbance of the electron-acceptor layer while still utilizing the beneficial characteristics of C60 in OPVs. © 2013 American Chemical Society.

  9. Modified denatured lysozyme effectively solubilizes fullerene c60 nanoparticles in water

    Science.gov (United States)

    Siepi, Marialuisa; Politi, Jane; Dardano, Principia; Amoresano, Angela; De Stefano, Luca; Monti, Daria Maria; Notomista, Eugenio

    2017-08-01

    Fullerenes, allotropic forms of carbon, have very interesting pharmacological effects and engineering applications. However, a very low solubility both in organic solvents and water hinders their use. Fullerene C60, the most studied among fullerenes, can be dissolved in water only in the form of nanoparticles of variable dimensions and limited stability. Here the effect on the production of C60 nanoparticles by a native and denatured hen egg white lysozyme, a highly basic protein, has been systematically studied. In order to obtain a denatured, yet soluble, lysozyme derivative, the four disulfides of the native protein were reduced and exposed cysteines were alkylated by 3-bromopropylamine, thus introducing eight additional positive charges. The C60 solubilizing properties of the modified denatured lysozyme proved to be superior to those of the native protein, allowing the preparation of biocompatible highly homogeneous and stable C60 nanoparticles using lower amounts of protein, as demonstrated by dynamic light scattering, transmission electron microscopy and atomic force microscopy studies. This lysozyme derivative could represent an effective tool for the solubilization of other carbon allotropes.

  10. C60 exposure induced tissue damage and gene expression alterations in the earthworm Lumbricus rubellus

    NARCIS (Netherlands)

    Ploeg, van der M.J.C.; Handy, R.D.; Heckmann, L.H.; Hout, van der A.; Brink, van den N.W.

    2013-01-01

    Effects of C60 exposure (0, 15 or 154 mg/kg soil) on the earthworm Lumbricus rubellus were assessed at the tissue and molecular level, in two experiments. In the first experiment, earthworms were exposed for four weeks, and in the second lifelong. In both experiments, gene expression of heat shock

  11. Incubation of solid state C60 fullerene under UV irradiation mimicking environmentally relevant conditions.

    Science.gov (United States)

    Carboni, Andrea; Helmus, Rick; Parsons, John R; Kalbitz, Karsten; de Voogt, Pim

    2017-05-01

    Carbon-based nanomaterials, such as C60 fullerenes, are expected to accumulate in soil due to direct release and deposition from the atmosphere. However, little is known about the environmental fate of these nanoparticles which may be susceptible to photochemical and microbial degradation. In the present work, C60 was incubated for a period of 28 days and irradiated with UVA light. Three experiments were carried out where the fullerenes were either spiked onto a glass surface or added to quartz sand or sandy soil samples. At specific time intervals the samples were extracted and analysed by liquid chromatography coupled to UV or high resolution mass spectrometric (HRMS) detection. The fullerenes were degraded in all the treatments and the decay followed a pseudo-first-order rate law. In absence of a solid matrix, the half-life (t1⁄2) of the C60 was 13.1 days, with an overall degradation of 45.1% that was accompanied by the formation of functionalized C60-like structures. Furthermore, mass spectrometric analysis highlighted the presence of a large number of transformation products that were not directly related to the irradiation and presented opened cage and oxidized structures. When C60 was spiked into solid matrices the degradation occurred at a faster rate (t1⁄2 of 4.5 and 0.8 days for quartz sand and sandy soil, respectively). Minor but consistent losses were found in the non-irradiated samples, presumably due to biotic or chemical processes occurring in these samples. The results of this study suggest that light-mediated transformation of the fullerenes will occur in the environment. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Mechanism for doping induced p type C60 using thermally evaporated molybdenum trioxide (MoO3) as a dopant.

    Science.gov (United States)

    Yang, Jin-Peng; Wang, Wen-Qing; Cheng, Li-Wen; Li, Yan-Qing; Tang, Jian-Xin; Kera, Satoshi; Ueno, Nobuo; Zeng, Xiang-hua

    2016-05-11

    Thermally evaporated molybdenum trioxide (MoO3) doped C60 films, which could change n type features of pristine C60 to form a p type mixed C60 layer, are investigated by x-ray and ultraviolet photoelectron spectroscopy. It is found that C60 HOMO progressively shifts closer to the Fermi level after increased MoO3 doping concentration, and final onset of C60 HOMO is pinned at binding energy of 0.20 eV, indicating the formation of p type C60 films. It is proposed that in charge transfer induced p type C60 formation, due to large electron affinity of MoO3 (6.37 eV), electrons from HOMO of C60 could easily transfer to MoO3 to form cations and therefore increase hole concentration, which could gradually push C60 HOMO to the Fermi level and finally form p type C60 films. Moreover, clear different types of C60 species have been confirmed from UPS spectra in highly doped films.

  13. Distribution and biomarkers of carbon-14-labeled fullerene C60 ([(14) C(U)]C60 ) in female rats and mice for up to 30 days after intravenous exposure.

    Science.gov (United States)

    Sumner, Susan C J; Snyder, Rodney W; Wingard, Christopher; Mortensen, Ninell P; Holland, Nathan A; Shannahan, Jonathan H; Dhungana, Suraj; Pathmasiri, Wimal; Han, Li; Lewin, Anita H; Fennell, Timothy R

    2015-12-01

    A comprehensive distribution study was conducted in female rats and mice exposed to a suspension of uniformly carbon-14-labeled C60 ([(14) C(U)]C60 ). Rodents were administered [(14) C(U)]C60 (~0.9 mg kg(-1) body weight) or 5% polyvinylpyrrolidone-saline vehicle alone via a single tail vein injection. Tissues were collected at 1 h and 1, 7, 14 and 30 days after administration. A separate group of rodents received five daily injections of suspensions of either [(14) C(U)]C60 or vehicle with tissue collection 14 days post exposure. Radioactivity was detected in over 20 tissues at all time points. The highest concentration of radioactivity in rodents at each time point was in liver, lungs and spleen. Elimination of [(14) C(U)]C60 was C60 and [(14) C(U)]C60 -retinol were detected in liver of rats and together accounted for ~99% and ~56% of the total recovered at 1 and 30 days postexposure, respectively. The blood radioactivity at 1 h after [(14) C(U)]C60 exposure was fourfold higher in rats than in mice; blood radioactivity was still in circulation at 30 days post [(14) C(U)]C60 exposure in both species (C60 is retained in female rodents with little elimination by 30 days after i.v. exposure, and leads to systemic oxidative stress. Copyright © 2015 John Wiley & Sons, Ltd.

  14. Distribution and biomarkers of Carbon-14 labeled fullerene C60 ([14C(U)]C60) in female rats and mice for up to 30 days after intravenous exposure

    Science.gov (United States)

    Sumner, Susan C. J.; Snyder, Rodney W.; Wingard, Christopher; Mortensen, Ninell P.; Holland, Nathan A.; Shannahan, Jonathan H.; Dhungana, Suraj; Pathmasiri, Wimal; Han, Li; Lewin, Anita H.; Fennell, Timothy R.

    2016-01-01

    A comprehensive distribution study was conducted in female rats and mice exposed to a suspension of uniformly carbon-14 labeled C60 ([14C(U)]C60). Rodents were administered [14C(U)]C60 (~0.9 mg /kg body weight) or 5% PVP-saline vehicle alone via a single tail vein injection. Tissues were collected at 1 hour, 1, 7, 14 and 30 days after administration. A separate group of rodents received 5 daily injections of suspensions of either [14C(U)]C60 or vehicle with tissue collection 14 days post exposure. Radioactivity was detected in over 20 tissues at all time period. The highest concentration of radioactivity in rodents at each time point was in liver, lungs and spleen. Elimination of [14C(U)]C60 was C60 and [14C(U)]C60-retinol were detected in liver of rats and together accounted for ~99% and ~56% of the total recovered at 1 and 30 days post exposure, respectively. The blood radioactivity at 1 hour after [14C(U)]C60 exposure was four-fold higher in rats than in mice; blood radioactivity was still in circulation at 30 days post [14C(U)]C60 exposure in both species (C60 is retained in female rodents with little elimination by 30 days after i.v. exposure, and leads to systemic oxidative stress. PMID:25727383

  15. Reductive benzylation of singly bonded 1,2,4,15-C60 dimers with an oxazoline or imidazoline heterocycle: unexpected formation of 1,2,3,16-C60 adducts and insights into the reactivity of singly bonded C60 dimers.

    Science.gov (United States)

    Li, Zong-Jun; Li, Shu-Hui; Sun, Tao; Hou, Hui-Lei; Gao, Xiang

    2015-04-03

    Upon reduction, singly bonded 1,2,4,15-C60 dimers with an oxazoline or imidazoline heterocycle dissociate into monoanionic 1,2,4-C60 intermediates, which surprisingly leads to the formation of 1,2,3,16-C60 rather than 1,2,4,15-C60 adducts of the original configuration by further benzylation, even though the analogue of dibenzylated C60 oxazoline with a 1,2,4,15-configuration is stable and has been obtained. These results are corroborated by computational calculations, which rationalize the reaction and clarify the structure of the 1,2,3,16-C60 adducts, providing new insights into the intrinsic reactivity of singly bonded C60 dimers.

  16. New approach for sensitive photothermal detection of C60 and C70 fullerenes on micro-thin-layer chromatographic plates.

    Science.gov (United States)

    Suszyński, Zbigniew; Zarzycki, Paweł K

    2015-03-10

    In this paper the pulse thermovision (photothermal) detection and quantification methods of C60 and C70 fullerenes are presented. Quantification results are compared with optical and fluorescence measurements. Target components were separated under isothermal conditions (30 °C) on micro-TLC plates (RP18WF254S) using n-hexane as the mobile phase. The principle of described analytical protocol is based on sensitive measurement of the temperature contrast generated within TLC stationary phase and fullerenes spots after white light pulse excitation. It has been demonstrated that observed temperature contrast is mainly driven by the optical properties of fullerenes (UV-vis absorption spectra). Contrary to the commonly applied optical reflection or transmission techniques the proposed thermovision method involves dissipated light. The results of presented experimental work have revealed that both types of quantitative measurements provide similar outcome despite the key differences in the signal origin. However, it has been found that thermovision method was characterized by smaller value of LOD, particularly for C60 molecule. We demonstrated that application of correlation technique to post-acquisition analysis of the sequence of temperature contrast images significantly increase detection limits of fullerenes, even in comparison to fluorescence quenching detection mode. Moreover, the thermal contrast images and particularly, computed correlation image, allow detection of stationary phase layer nonuniformities, including changes in the adsorbent thickness and thermal conductivity. Therefore, invented pulsed thermovision methodology can be additionally used for fast quality screening of home made and commercially available TLC plates. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Computer simulations of material ejection during C60 and Arm bombardment of octane and β-carotene

    Science.gov (United States)

    Palka, G.; Kanski, M.; Maciazek, D.; Garrison, B. J.; Postawa, Z.

    2015-06-01

    Molecular dynamics (MD) computer simulations are used to investigate material ejection and fragment formation during keV C60 and Arm (m = 60, 101, 205, 366, 872 and 2953) bombardment of organic solids composed from octane and β-carotene molecules at 0° and 45° impact angle. Both systems are found to sputter efficiently. For the octane system, material removal occurs predominantly by ejection of intact molecules, while fragment emission is a significant ejection channel for β-carotene. A difference in the molecular dimensions is proposed to explain this observation. It has been shown that the dependence of the sputtering yield Y on the primary kinetic energy E and the cluster size n can be expressed in a simplified form if represented in reduced units. A linear and nonlinear dependence of the Y/n on the E/n are identified and the position of the transition point from the linear to nonlinear regions depends on the size of the cluster projectile. The impact angle has a minor influence on the shape of the simplified representation.

  18. Electrical transport and photovoltaic effects of core-shell CuO/C60 nanowire heterostructure.

    Science.gov (United States)

    Bao, Qiaoliang; Li, Chang Ming; Liao, Lei; Yang, Hongbin; Wang, Wei; Ke, Chang; Song, Qunliang; Bao, Haifeng; Yu, Ting; Loh, Kian Ping; Guo, Jun

    2009-02-11

    An organic/inorganic hybrid heterostructure consisting of p-type CuO nanowire core and n-type C(60) shell was fabricated and its electrical transport properties were studied for the first time. It was found that the devices with contacts on shell-shell show an ohmic behavior but the devices with contacts on core-shell forms a single p-n junction and display a rectifying behavior. Logarithmic current-voltage curves at various temperatures show that the tunneling transport plays a critical role in the electrical transport. Photovoltaic effects were observed in the core-shell contacted CuO/C(60) junctions under illumination. This work demonstrates that an inorganic/organic coaxial nanowire can provide potential in nanoelectronic devices and could further stack high density hybrid nanowires array as a renewable power source.

  19. Electrical transport and photovoltaic effects of core-shell CuO/C60 nanowire heterostructure

    Science.gov (United States)

    Bao, Qiaoliang; Li, Chang Ming; Liao, Lei; Yang, Hongbin; Wang, Wei; Ke, Chang; Song, Qunliang; Bao, Haifeng; Yu, Ting; Loh, Kian Ping; Guo, Jun

    2009-02-01

    An organic/inorganic hybrid heterostructure consisting of p-type CuO nanowire core and n-type C60 shell was fabricated and its electrical transport properties were studied for the first time. It was found that the devices with contacts on shell-shell show an ohmic behavior but the devices with contacts on core-shell forms a single p-n junction and display a rectifying behavior. Logarithmic current-voltage curves at various temperatures show that the tunneling transport plays a critical role in the electrical transport. Photovoltaic effects were observed in the core-shell contacted CuO/C60 junctions under illumination. This work demonstrates that an inorganic/organic coaxial nanowire can provide potential in nanoelectronic devices and could further stack high density hybrid nanowires array as a renewable power source.

  20. Recent Advances in Electrochemical Biosensors Based on Fullerene-C60 Nano-Structured Platforms.

    Science.gov (United States)

    Pilehvar, Sanaz; De Wael, Karolien

    2015-11-23

    Nanotechnology is becoming increasingly important in the field of (bio)sensors. The performance and sensitivity of biosensors is greatly improved with the integration of nanomaterials into their construction. Since its first discovery, fullerene-C60 has been the object of extensive research. Its unique and favorable characteristics of easy chemical modification, conductivity, and electrochemical properties has led to its tremendous use in (bio)sensor applications. This paper provides a concise review of advances in fullerene-C60 research and its use as a nanomaterial for the development of biosensors. We examine the research work reported in the literature on the synthesis, functionalization, approaches to nanostructuring electrodes with fullerene, and outline some of the exciting applications in the field of (bio)sensing.

  1. Recent Advances in Electrochemical Biosensors Based on Fullerene-C60 Nano-Structured Platforms

    Science.gov (United States)

    Pilehvar, Sanaz; De Wael, Karolien

    2015-01-01

    Nanotechnology is becoming increasingly important in the field of (bio)sensors. The performance and sensitivity of biosensors is greatly improved with the integration of nanomaterials into their construction. Since its first discovery, fullerene-C60 has been the object of extensive research. Its unique and favorable characteristics of easy chemical modification, conductivity, and electrochemical properties has led to its tremendous use in (bio)sensor applications. This paper provides a concise review of advances in fullerene-C60 research and its use as a nanomaterial for the development of biosensors. We examine the research work reported in the literature on the synthesis, functionalization, approaches to nanostructuring electrodes with fullerene, and outline some of the exciting applications in the field of (bio)sensing. PMID:26610583

  2. Forward-backward asymmetry of photoemission in C60 excited by few-cycle laser pulses

    Science.gov (United States)

    Gao, C.-Z.; Dinh, P. M.; Reinhard, P.-G.; Suraud, E.; Meier, C.

    2017-03-01

    We theoretically analyze angle-resolved photoelectron spectra (ARPES) generated by the interaction of C60 with intense, short laser pulses. In particular, we focus on the impact of the carrier-envelope phase (CEP) onto the angular distribution. The electronic dynamics is described by time-dependent density functional theory, and the ionic background of C60 is approximated by a particularly designed jellium model. Our results show a clear dependence of the angular distributions onto the CEP for very short pulses covering only very few laser cycles, which disappears for longer pulses. For the specific laser parameters used in recent experiments, a very good agreement is obtained. Furthermore, the asymmetry is found to depend on the energy of the emitted photoelectrons. The strong influence of the angular asymmetry of electron emission onto the CEP and pulse duration suggests using this sensitivity as a means to analyze the structure of few-cycle laser pulses.

  3. Recent Advances in Electrochemical Biosensors Based on Fullerene-C60 Nano-Structured Platforms

    Directory of Open Access Journals (Sweden)

    Sanaz Pilehvar

    2015-11-01

    Full Text Available Nanotechnology is becoming increasingly important in the field of (biosensors. The performance and sensitivity of biosensors is greatly improved with the integration of nanomaterials into their construction. Since its first discovery, fullerene-C60 has been the object of extensive research. Its unique and favorable characteristics of easy chemical modification, conductivity, and electrochemical properties has led to its tremendous use in (biosensor applications. This paper provides a concise review of advances in fullerene-C60 research and its use as a nanomaterial for the development of biosensors. We examine the research work reported in the literature on the synthesis, functionalization, approaches to nanostructuring electrodes with fullerene, and outline some of the exciting applications in the field of (biosensing.

  4. Scaling of size distributions of C60 and C70 fullerene surface islands

    Science.gov (United States)

    Dubrovskii, V. G.; Berdnikov, Y.; Olyanich, D. A.; Mararov, V. V.; Utas, T. V.; Zotov, A. V.; Saranin, A. A.

    2017-06-01

    We present experimental data and a theoretical analysis for the size distributions of C60 and C70 surface islands deposited onto In-modified Si(111)√3 × √3-Au surface under different conditions. We show that both fullerene islands feature an analytic Vicsek-Family scaling shape where the scaled size distributions are given by a power law times an incomplete beta-function with the required normalization. The power exponent in this distribution corresponds to the fractal shape of two-dimensional islands, confirmed by the experimentally observed morphologies. Quite interestingly, we do not see any significant difference between C60 and C70 fullerenes in terms of either scaling parameters or temperature dependence of the diffusion constants. In particular, we deduce the activation energy for surface diffusion of ED = 140 ± 10 meV for both types of fullerenes.

  5. Report on neutron depolarisation measurements of C60 and 57Cr3 steel samples

    Energy Technology Data Exchange (ETDEWEB)

    Velthuis, S.G.E. te

    1995-12-01

    In this report initial measurements of C60 and 57Cr3 steel samples using neutron depolarization are discussed. During the experiments, the austenite to ferrite and perlite transformation was studied. The ferrite fraction formed and the mean ferrite particle radius were determined from the rotation and the shortening of the polarization vector of the neutron beam. Besides an overview of the performed experiments, the theoretical approach which was used to determine the transformation parameters, is described. (orig.).

  6. A comparative study of singlet-oxygen generation by C60 and C70 fullerenes

    Science.gov (United States)

    Kiselev, V. M.; Kislyakov, I. M.; Bagrov, I. V.

    2017-02-01

    The results of comparative investigations of singlet-oxygen generation by C60 and C70 fullerenes in tetrachloromethane solutions, aqueous suspensions, and solid-phase powders of fullerenes optically excited by cw diode arrays with different wavelengths and by pulsed xenon lamps with a band filter are presented. The measurements were performed by recording singlet-oxygen phosphorescence at the O2(1Δg)-O2(3Σg) transition (λ = 1270 nm).

  7. Energy spectrum and optical properties of C60 fullerene within the Hubbard model

    Science.gov (United States)

    Silant'ev, A. V.

    2017-01-01

    The anticommutative Green's functions and the energy spectrum of fullerene C60 have been calculated using the Hubbard model in the mean-field approximation. Based on the obtained energy spectrum, the interpretation of the experimentally observed bands of optical absorption has been proposed and the parameters of this fullerene, by which it is characterized in the Hubbard model have been calculated. The results agree fairly well with the experimental data.

  8. Antioxidant activity and cytotoxicity of solubilized C60 and its conjugates with butylated hydroxytoluene

    OpenAIRE

    Nunes, A. S.; Matias, A.; Caetano, Liliana Aranha; Graça, Anabela; Simplício, Ana Luísa

    2011-01-01

    It has been described that fullerenes (C60) present interesting properties with potential application in clinical conditions related to oxidative stress. One of the most prominent features of fullerenes is the ability to quench free radicals. However, because of its poor solubility, this has been studied mostly in organic solutions, while the antioxidant activity and cytotoxicity of fullerenes and their derivates in aqueous medium is not well characterized. The antioxidant capacity of s...

  9. Determination of fullerenes (C60) in artificial sediments by liquid chromatography.

    Science.gov (United States)

    Wang, Jiafan; Cai, Qingsong; Fang, Yu; Anderson, Todd A; Cobb, George P

    2011-12-15

    In this new century, nanotechnology has evolved from a novel concept to an integral aspect of product advancement. With an increasing presence of nanomaterials in commercial products, more concern about the impact of nanomaterials on human health and also the environment has been considered and evaluated. Fullerenes (C60), have been studied in several different areas and applied widely. Wider application of fullerenes into different products in the recent decades has increased the potential of fullerene releases into the environment. Fullerene research involves physical and chemical characteristics, toxicity, environment fate, and interaction with other pollutions. However, few studies have addressed fullerene quantification in solid matrices. Standardized artificial sediment was prepared following OECD guideline 225, and extracted C60 was quantified by HPLC-UV. A normal shaking method was employed for extraction for two times. Extracts were concentrated and analyzed. Recovery results revealed up to 90.7 ± 4.5%, 90.0 ± 3.8%, 93.8 ± 5.4%, respectively for 1.62, 0.65, and 0.32 μg/g C60 in dry sediment, which shows no significant difference between different concentration levels. Furthermore, extraction efficiency did not show significant difference while using Telfon(TM) tubes (96.5 ± 6.0%) or silanized glass vessels (90.7 ± 4.5%). This indicated that relative low cost is required for the method to be initially started in any lab. This technique has also been applied in the determination of C60 in sediment samples collected after a 10 day benthic exposure study. Extraction precision has been increased from 4.5% (S.D.) as the validation value up to 15.4% (RSD%) or more. The increased inhomogeneity by bioturbation and matrix complexity of the sediment after the toxicity test could both lower the extraction precision. Published by Elsevier B.V.

  10. Synthesis and EPR studies of the first water-soluble N@C60 derivative.

    Science.gov (United States)

    Cornes, Stuart P; Zhou, Shen; Porfyrakis, Kyriakos

    2017-11-28

    The first water-soluble derivative of the paramagnetic endohedral fullerene N@C60 has been prepared through the covalent attachment of a single addend containing two permethylated β-cyclodextrin units to the surface of the carbon cage. The line width of the derivative's EPR signal is highly sensitive to both the nature of the solvent and the presence of Cu(ii) ions in solution.

  11. Energetics and Kinetics of Ti Clustering on Neutral and Charged C60 Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Shenyuan [ORNL; Yoon, Mina [ORNL; Wang, Enge [Chinese Academy of Sciences; Zhang, Zhenyu [ORNL

    2008-01-01

    Abstract: Using ab initio spin density functional theory, we investigate the energetics and kinetics of Ti clustering on both neutral and charged C60 surfaces. We compare the formation energy of twodimensional (2D) and three-dimensional (3D) TiN clusters as a function of cluster size (N 12). We find that there exists a critical cluster size (NC) of NC=5, below which 2D layer structures are preferred to 3D structures. Hole- or B-doping greatly enhance the Ti-fullerene interaction and lead to stronger dispersion of Ti atoms. Even so, for moderate charge doping (less than seven holes) the critical size of Ti atoms on neutral C60 surprisingly remains unchanged or only slightly increases to NC=6 by B-doping. However, we find that the formation of 3D clusters is hindered by a high kinetic barrier related to the 2 process of single Ti atoms climbing up a single Ti layer. This barrier is ~1eV or even 1.47 eV for Bdoped C60 surfaces which is high enough to stabilize larger 2D structures (N NC) at low temperatures. These findings open a way to produce homogenously Ti-doped fullerenes which are believed to be a very promising material for hydrogen storage.

  12. Growth and study of superconducting C60 compounds. Final report, October 1992-September 1995

    Energy Technology Data Exchange (ETDEWEB)

    Liu, J.Z.; Shelton, R.N.; Klavins, P.; Irons, S.H.; Chang, I.C.

    1995-12-01

    A home made semi-automatic feeding plasma arc reactor was used for the mass production fullerenes. Large, high quality single crystals of C60 up to 3mm in length have been grown by both the open-end and sealed vapor transport techniques. Millimeter-sized superconducting single crystals of K3C60 were successfully produced by a sophisticated vacuum doping method. Magnetic and superconducting properties were obtained. Information on the field and temperature dependences of the critical current density J(sub c) and the H(c1) have been reported. New compounds of Yb(x) C60 with x=1-6 were synthesized using a liquid ammonia route at low T and in an inert atmosphere. It turns out that these compounds are amorphous and have a spin glass behavior at a temperature T<15K. Finally, new superconductors with T(sub c) of 134K were found in the system of Tl(1-x)HgBa2Ca2Cu3O(8+y).

  13. Quantitative FT-IR Analysis for Chondritic Meteorites: Search for C_60 in Meteorites

    Directory of Open Access Journals (Sweden)

    Chunglee Kim

    1998-06-01

    Full Text Available Infrared absorption spectra of 9 bulk samples and 3 acid residues of meteorites were obtained in the mid-infrared region (4000 ~ 400 cm^(-1. From the known composition of meteorites studied, the possible absorption modes were investigated. Most bands of bulk samples occur in the region below 1200 cm^(-1 and they are due to metallic oxides and silicates. The spectra of each group can be distinguished by its own characteristic bands. Acid residues show very distinct features from their bulk samples, and absorption bands due to organic compounds are not evident in their spectra. Quantitative analyses for two carbonaceous (Allende CV3 and Murchison CM2 and one ordinary (Carraweena L3.9 chondrites were performed for the presence of fullerene (C_60 in the meteorites. We calculated the concentration of C_60 in the acid residues by curvefitting the spectra with Gaussian functions. The upper limit of C_60 concentration in these meteorites appears to be less than an order of a few hundred ppm.

  14. Effect of Orbital Hybridization on Spin-Polarized Tunneling across Co/C60 Interfaces.

    Science.gov (United States)

    Wang, Kai; Strambini, Elia; Sanderink, Johnny G M; Bolhuis, Thijs; van der Wiel, Wilfred G; de Jong, Michel P

    2016-10-26

    The interaction between ferromagnetic surfaces and organic semiconductors leads to the formation of hybrid interfacial states. As a consequence, the local magnetic moment is altered, a hybrid interfacial density of states (DOS) is formed, and spin-dependent shifts of energy levels occur. Here, we show that this hybridization affects spin transport across the interface significantly. We report spin-dependent electronic transport measurements for tunnel junctions comprising C60 molecular thin films grown on top of face-centered-cubic (fcc) epitaxial Co electrodes, an AlOx tunnel barrier, and an Al counter electrode. Since only one ferromagnetic electrode (Co) is present, spin-polarized transport is due to tunneling anisotropic magnetoresistance (TAMR). An in-plane TAMR ratio of approximately 0.7% has been measured at 5 K under application of a magnetic field of 800 mT. The magnetic switching behavior shows some remarkable features, which are attributed to the rotation of interfacial magnetic moments. This behavior can be ascribed to the magnetic coupling between the Co thin films and the newly formed Co/C60 hybridized interfacial states. Using the Tedrow-Meservey technique, the tunnel spin polarization of the Co/C60 interface was found to be 43%.

  15. The 9577 and 9632 Å Diffuse Interstellar Bands: {{\\rm{C}}}_{60}^{+} as Carrier

    Science.gov (United States)

    Walker, G. A. H.; Campbell, E. K.; Maier, J. P.; Bohlender, D.

    2017-07-01

    Galazutdinov et al. (2017) recently claimed that the relative strengths of the 9577 and 9632 Å diffuse interstellar bands (DIBs) are too poorly correlated to be caused by a single source, the {{{C}}}60+ ion. Their conclusion is based on theoretical modeling of contaminating stellar Mg II lines at 9631.9 and 9632.4 Å and UVES spectra. This contradicts their earlier result and those of several others that the two DIBs are closely correlated and, within the errors and effects of stellar blends, exhibit an intensity ratio consistent with that found in the 6 K laboratory spectrum of {{{C}}}60+. We consider the use of close spectral standards to be superior to model atmosphere calculations in correcting for contamination by the Mg II lines. We have examined some of the same UVES spectra and demonstrate that a lack of suitably observed telluric standards makes it impossible to adequately correct for telluric water vapor contamination, leading to unreliable continuum levels. The possible effects of higher temperatures, in the 30-100 K range, on the {{{C}}}60+ electronic absorption band profiles, and their relative intensities, are also considered.

  16. Degradation and Microbial Uptake of C60 Fullerols in Contrasting Agricultural Soils.

    Science.gov (United States)

    Berry, Timothy D; Filley, Timothy R; Clavijo, Andrea P; Bischoff Gray, Marianne; Turco, Ronald

    2017-02-07

    The environmental fate of functionalized carbon nanomaterials (CNM) remains poorly understood. Using 13C-labeled nanomaterial we present the results of a study investigating the mineralization and microbial uptake of surface-functionalized C60 (fullerols) in agricultural soils with contrasting properties. Soil microcosms rapidly mineralized fullerol C, as determined by 13C-content in the respired CO2, with higher fullerol mineralization in an organic, clay-rich soil versus a silty, low C soil (∼56.3% vs ∼30.9% fullerol C mineralized over 65 days). By tracking the enriched 13C from fullerol into microbial phospholipid fatty acids (PLFA) we also report, for the first time, the incorporation of nanomaterial-derived C into soil microbial biomass, primarily by fungi and Gram-negative bacteria. While more fullerol C was incorporated into PLFA in the organic C-rich soil (0.77% vs 0.19% of PLFA C), this soil incorporated fullerol C into biomass less efficiently than the silty, low C soil (0.13% and 0.84% of assimilated fullerol C, respectively). These results demonstrate that, in contrast to pristine C60, surface functionalized C60 are unlikely to accumulate in surface soils and are readily mineralized by a range of soil microorganisms.

  17. Unique Separation Behavior of a C60 Fullerene-Bonded Silica Monolith Prepared by an Effective Thermal Coupling Agent.

    Science.gov (United States)

    Kubo, Takuya; Murakami, Yoshiki; Tsuzuki, Madoka; Kobayashi, Hiroshi; Naito, Toyohiro; Sano, Tomoharu; Yan, Mingdi; Otsuka, Koji

    2015-12-07

    Herein, we report a newly developed C60 fullerene-bonded silica monolith in a capillary with unique retention behavior due to the structure of C60 fullerene. N-Hydroxysuccinimide (NHS)-conjugated C60 fullerene was successfully synthesized by a thermal coupling agent, perfluorophenyl azide (PFPA), and assigned by spectroscopic analyses. Then, NHS-PFPA-C60 fullerene was attached onto the surface of a silica monolith in a capillary. The capillary provided specific separation ability for polycyclic aromatic hydrocarbons in liquid chromatography by an effective π-π interaction. Furthermore, corannulene, which has a hemispherical structure, was selectively retained in the capillary based on the specific structural recognition due to the spherical C60 fullerene. This is the first report revealing the spherical recognition ability by C60 fullerene in liquid chromatographic separation. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  18. C60 as an active smart spacer material on silver thin film substrates for enhanced surface plasmon coupled emission.

    Science.gov (United States)

    Mulpur, Pradyumna; Podila, Ramakrishna; Ramamurthy, Sai Sathish; Kamisetti, Venkataramaniah; Rao, Apparao M

    2015-04-21

    In this study, we present the use of C60 as an active spacer material on a silver (Ag) based surface plasmon coupled emission (SPCE) platform. In addition to its primary role of protecting the Ag thin film from oxidation, the incorporation of C60 facilitated the achievement of a 30-fold enhancement in the emission intensity of rhodamine B (RhB) fluorophore. The high signal yield was attributed to the unique π-π interactions between C60 thin films and RhB, which enabled efficient transfer of energy of RhB emission to Ag plasmon modes. Furthermore, minor variations in the C60 film thickness yielded large changes in the enhancement and angularity properties of the SPCE signal, which can be exploited for sensing applications. Finally, the low-cost fabrication process of the Ag-C60 thin film stacks render C60 based SPCE substrates ideal, for the economic and simplistic detection of analytes.

  19. Electronic absorption spectra of C60+ -L (L = He, Ne, Ar, Kr, H2, D2, N2) complexes

    Science.gov (United States)

    Holz, Mathias; Campbell, Ewen Kyle; Rice, Corey Allen; Maier, John Paul

    2017-02-01

    Electronic spectra in the near infrared of C60+ with He, Ne, Ar, Kr, H2, D2 and N2 attached have been recorded below 10 K in a cryogenic radio frequency ion trap. Additional absorption bands are observed compared to the spectrum of C60+ -He. In the case of C60+ -N2, the strongest one of these shifts to lower energies by 21.3 cm-1 compared to the origin band of C60+ -He at 10378.5 cm-1. The pattern in the spectrum is dependent on the attached ligand. The gas-phase observations on C60+ -Ne allow a rationalization of the relative intensities of the absorptions of C60+ in a neon matrix.

  20. C60 Fullerene as Promising Therapeutic Agent for the Prevention and Correction of Skeletal Muscle Functioning at Ischemic Injury

    Science.gov (United States)

    Nozdrenko, D. M.; Zavodovskyi, D. O.; Matvienko, T. Yu.; Zay, S. Yu.; Bogutska, K. I.; Prylutskyy, Yu. I.; Ritter, U.; Scharff, P.

    2017-02-01

    The therapeutic effect of pristine C60 fullerene aqueous colloid solution (C60FAS) on the functioning of the rat soleus muscle at ischemic injury depending on the time of the general pathogenesis of muscular system and method of administration C60FAS in vivo was investigated. It was found that intravenous administration of C60FAS is the optimal for correction of speed macroparameters of contraction for ischemic muscle damage. At the same time, intramuscular administration of C60FAS shows pronounced protective effect in movements associated with the generation of maximum force responses or prolonged contractions, which increase the muscle fatigue level. Analysis of content concentration of creatine phosphokinase and lactate dehydrogenase enzymes in the blood of experimental animals indicates directly that C60FAS may be a promising therapeutic agent for the prevention and correction of ischemic-damaged skeletal muscle function.

  1. Electron transfer mediation by aqueous C60 aggregates in H2O2/UV advanced oxidation of indigo carmine

    Science.gov (United States)

    Ge, Ling; Moor, Kyle; Zhang, Bo; He, Yiliang; Kim, Jae-Hong

    2014-10-01

    C60 fullerene has long been known to exhibit favorable electron accepting and shuttling properties, but little is known about the possibility of electron transfer mediation by fullerene aggregates (nC60) in water. In this study, we investigated the electron shuttling capabilities of nC60 using UV/H2O2 as a model oxidation process in the presence of an electron donor, indigo carmine (IC). nC60 addition to the IC/H2O2 system was found to drastically increase IC degradation and shift the reactive oxygen species (ROS) balance, favoring the formation of superoxide and perhydroxyl radical species compared to hydroxyl radicals. Results indicate that nC60 can act as an electron mediator, where the adsorbed IC donates an electron to nC60, which is subsequently transferred to H2O2 or perhydroxyl radical.C60 fullerene has long been known to exhibit favorable electron accepting and shuttling properties, but little is known about the possibility of electron transfer mediation by fullerene aggregates (nC60) in water. In this study, we investigated the electron shuttling capabilities of nC60 using UV/H2O2 as a model oxidation process in the presence of an electron donor, indigo carmine (IC). nC60 addition to the IC/H2O2 system was found to drastically increase IC degradation and shift the reactive oxygen species (ROS) balance, favoring the formation of superoxide and perhydroxyl radical species compared to hydroxyl radicals. Results indicate that nC60 can act as an electron mediator, where the adsorbed IC donates an electron to nC60, which is subsequently transferred to H2O2 or perhydroxyl radical. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr03647f

  2. [Interaction of C60 fullerene-polyvinylpyrrolidone complex and brain Aβ(1-42)-peptide in vitro].

    Science.gov (United States)

    Bobylev, A G; Shatalin, Iu V; Vikhliantsev, I M; Bobyleva, L G; Gudkov, S V; Podlubnaia, Z A

    2014-01-01

    Using a spectrophotometric method changes occurring in solution containing brain Aβ(1-42)-peptide, fullerene C60, and polyvinylpyrrolidone were analyzed. Using the Bent-French method relative binding constants of fullerene C60 with Aβ(1-42)-peptide and polyvinylpyrrolidone with Aβ(1-42)- peptide were determined. These data suggest that Aβ(1-42)-peptide interacting with the C60 fullerene-polyvinylpyrrolidone complex partially displaces polyvinylpyrrolidone and generates a new three molecular compound.

  3. Effect of encapsulation (Ru & Pd) small clusters in fullerene (C60) on electronic and magnetic properties: DFT

    Science.gov (United States)

    Abdaljalil, Rana. O.; Umran, Nibras. M.

    2017-09-01

    We have done a systematic study of structural and electronic, to describe the Interaction between various atoms doped inside C60 by using Density functional theory (DFT). The foresee for carbon doping, modifies the electronic properties of fullerenes. We optimized the Run@C60 and Pdn@C60 (n=1-4) complexes, we found that endohedral metallofullerenes are stable. As well, we investigated binding energy, ionization potential, and energy gap of Ru and Pd encapsulate fullerenes. Where observed the effect modified by endohedral metallofullerenes makes C60 more reactive. Also the presence of the magnetic moment in metallofullerenes using Mulliken charge analysis.

  4. Mechanical alloying of fullerene with metal elements; Furaren (C60, C70) to kinzoku funmatsu (M=Al, Cu, Fe) tono mekanikaru aroingu

    Energy Technology Data Exchange (ETDEWEB)

    Masuyama, K.; Umemoto, M.; Raviprasad, K. [Toyohashi Univ. of Technology, Aichi (Japan). Faculty of Engineering; Inagaki, T.; Oi, H. [Toyohashi Univ. ofTechnology, Aichi (Japan). Graduate School

    1996-06-15

    For the purpose of clarifying the preparation method of metals added with fullerene and the characteristics of the materials, C60 carbon fullerene powder (containing C70 partly) and metal powder (Al, Cu, Fe, and others) were subjected to mechanical alloying (MA). It was then consolidated by plasma sintering, and the hardness of the formed specimens were measured for comparison with the conventional alloys. The stability of the fullerene molecular structure of the powder after MM (mechanical milling) against milling was investigated. In addition, powder after MA was subjected to plasma sintering, and the hardness was measured. Ecc structure of the fullerene powder was maintained during MM processing up to 360ks, but the relative ratio of C60 decreased while the relative ratio of C70 remained unchanged with the increase in the milling time, and a new molecule probably a dimer of C60 was formed. Al4C3 and Fe3C were formed when Al and Fe were subjected to MA and sintering with fullerene powder. 9 refs., 11 figs., 1 tab.

  5. Surface enhanced Raman spectroscopy of fullerene C60 drop-deposited on the silvered porous silicon

    Science.gov (United States)

    Khinevich, N.; Girel, K.; Bandarenka, H.; Salo, V.; Mosunov, A.

    2017-11-01

    Surface enhanced Raman spectroscopy (SERS) of fullerene C60 drop-deposited from the 1.4·10-4 M aqueous solutions on the silvered porous silicon (Ag/PS) is reported for the first time. The used concentration is found to be not detected by the ordinary Raman spectroscopy. It is shown that SERS-spectrum of the fullerene deposited from the air-aged solution are characterized by less intensity than that of the fullerene solution kept out of the air. This indicates degradation of the fullerene solution due to oxidation. The results are prospective for the fast qualitative and quantitative analysis of the fullerene-based materials.

  6. Time resolved spectroscopy and gain studies of Fullerenes C60 and C70.

    Science.gov (United States)

    Qaiser, Darakhshan; Khan, Mohd Shahid; Singh, R D; Khan, Zahid H

    2013-09-01

    The fluorescence decay time of Fullerenes C60 and C70 in pure form as well as in mixture with Coumarin C440 and Quinizarine dyes are studied. Results indicate that the decay of pure fullerenes is constant throughout the solute concentration and it is also independent of excitation wavelength, whereas in the case of mixture with dyes different behavior is noticed. We have also calculated the Stern-Volmer quenching constant and optical gain of both the fullerenes from which it is found that the optical gain is positive for Fullerene C70 only in a very narrow range of concentration. Copyright © 2013 Elsevier B.V. All rights reserved.

  7. Nonequilibrium electron-vibration coupling and conductance fluctuations in a C60 junction

    DEFF Research Database (Denmark)

    Ulstrup, Søren; Frederiksen, Thomas; Brandbyge, Mads

    2012-01-01

    We investigate chemical bond formation and conductance in a molecular C60 junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the point of contact formation we identify a remarkably strong...... displacement. Combined with a vibrational heating mechanism we construct a model from our results that explain the polarity-dependent two-level conductance fluctuations observed in recent scanning tunneling microscopy (STM) experiments [N. Ne´el et al., Nano Lett. 11, 3593 (2011)]. These findings highlight...

  8. Atomic force microscope studies of fullerene films - Highly stable C60 fcc (311) free surfaces

    Science.gov (United States)

    Snyder, Eric J.; Tong, William M.; Williams, R. S.; Anz, Samir J.; Anderson, Mark S.

    1991-01-01

    Atomic force microscopy and X-ray diffractometry were used to study 1500 A-thick films of pure C60 grown by sublimation in ultrahigh vacuum onto a CaF2 (111) substrte. Topographs of the films did not reveal the expected close-packed structures, but they showed instead large regions that correspond to a face-centered cubic (311) surface and distortions of this surface. The open (311) structure may have a relatively low free energy because the low packing density contributes to a high entropy of the exposed surface.

  9. Crystal structure of the 4 + 2 cycloadduct of photooxidized anthracene and C60 fullerene

    Directory of Open Access Journals (Sweden)

    Gábor Bortel

    2014-11-01

    Full Text Available The structure of the title compound, 5,6-[(1R,10S-2,9-dioxatricyclo[8.6.03,8.011,16]hexadecane-1,10-diyl]-(C60–Ih[5,6]fullerene methanedithione 0.1-solvate, C74H10O2·0.1CS2, has tetragonal (P42/n symmetry at 100 K. It has a unique eight-membered ring, with two incorporated O atoms in place of the original central ring of the anthracene. The distortion of the molecular geometry around the cycloadduct bonds corresponds to that seen in related fullerene derivatives. Close packing of the adduct forms cavities partially filled with disordered carbon disulfide solvent molecule. The 41% occupancy of the cavities yields an overall 1:0.103 adduct–solvent ratio. Reaction steps are described as light-assisted singlet-oxygen generation, peroxide, epoxide and dioxocin derivative formation and the final step of thermally activated cycloaddition.

  10. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60Fullerenes

    KAUST Repository

    Martínez, Juan Pablo

    2016-04-10

    Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A, B, and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron-withdrawing N-heterocyclic carbene improves the performance of unannulated complex A. The efficiency of complex B is only surpassed by complex A when the backbone of the N-heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic-donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A. Overall, this study indicates that such Ru-based complexes B and C might have the potential to be effective olefin metathesis catalysts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes.

    Science.gov (United States)

    Martínez, Juan Pablo; Vummaleti, Sai Vikrama Chaitanya; Falivene, Laura; Nolan, Steven P; Cavallo, Luigi; Solà, Miquel; Poater, Albert

    2016-05-04

    Density functional theory calculations have been used to explore the potential of Ru-based complexes with 1,3-bis(2,4,6-trimethylphenyl)imidazolin-2-ylidene (SIMes) ligand backbone (A) being modified in silico by the insertion of a C60 molecule (B and C), as olefin metathesis catalysts. To this end, we investigated the olefin metathesis reaction catalyzed by complexes A, B, and C using ethylene as the substrate, focusing mainly on the thermodynamic stability of all possible reaction intermediates. Our results suggest that complex B bearing an electron-withdrawing N-heterocyclic carbene improves the performance of unannulated complex A. The efficiency of complex B is only surpassed by complex A when the backbone of the N-heterocyclic carbene of complex A is substituted by two amino groups. The particular performance of complexes B and C has to be attributed to electronic factors, that is, the electronic-donating capacity of modified SIMes ligand rather than steric effects, because the latter are predicted to be almost identical for complexes B and C when compared to those of A. Overall, this study indicates that such Ru-based complexes B and C might have the potential to be effective olefin metathesis catalysts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. A Journey along the Extruder with Polystyrene : C60 Nanocomposites: Convergence of Feeding Formulations into a Similar Nanomorphology

    NARCIS (Netherlands)

    Gaspar, Hugo; Teixeira, Paulo; Santos, Raquel; Fernandes, Liliana; Hilliou, Loic; Weir, Michael P.; Parnell, Andrew J.; Abrams, Kerry J.; Hill, Christopher J.; Bouwman, W.G.; Parnell, S.R.; King, Stephen M.; Clarke, Nigel; Covas, Jose A.; Bernardo, Gabriel

    2017-01-01

    We investigated the effect of the feeding formulation (premixed powders of pure components versus solvent-blended mixture) of polystyrene–C60 composites on the dispersion and reagglomeration phenomena developing along the barrel of a twin-screw extruder. The dispersion of C60 in the PS matrix is

  13. Insights into the stability and thermal degradation of P3HT:C60 blended films for solar cell applications

    CSIR Research Space (South Africa)

    Motaung, DE

    2011-03-01

    Full Text Available –vis absorbance. The morphology change with the annealing time resulted in an abrupt decrease in the PCE of P3HT:C60 solar cells. These findings signify that the stability of P3HT:C60 solar cells cannot be secured for longer annealing period owing to the unsettled...

  14. Effects of Humic Acid and Sunlight on the Generation and Aggregation State of Aqu/C60 Nanoparticles

    Science.gov (United States)

    Aqueous suspensions of nanoscale C60 aggregates (aqu/C60) were produced by stirring in water with Suwanee River Humic Acid (humic acid) and water from Call’s Creek, a small stream near Athens, GA. Time course experiments were conducted to determine the effects of sunlight and sol...

  15. Protective effect of reduced glutathione C60 derivative against hydrogen peroxide-induced apoptosis in HEK 293T cells.

    Science.gov (United States)

    Huang, Jin; Zhou, Chi; He, Jun; Hu, Zheng; Guan, Wen-Chao; Liu, Sheng-Hong

    2016-06-01

    Hydrogen peroxide (H2O2) and free radicals cause oxidative stress, which induces cellular injuries, metabolic dysfunction, and even cell death in various clinical abnormalities. Fullerene (C60) is critical for scavenging oxygen free radicals originated from cell metabolism, and reduced glutathione (GSH) is another important endogenous antioxidant. In this study, a novel water-soluble reduced glutathione fullerene derivative (C60-GSH) was successfully synthesized, and its beneficial roles in protecting against H2O2-induced oxidative stress and apoptosis in cultured HEK 293T cells were investigated. Fourier Transform infrared spectroscopy and (1)H nuclear magnetic resonance were used to confirm the chemical structure of C60-GSH. Our results demonstrated that C60-GSH prevented the reactive oxygen species (ROS)-mediated cell damage. Additionally, C60-GSH pretreatment significantly attenuated H2O2-induced superoxide dismutase (SOD) consumption and malondialdehyde (MDA) elevation. Furthermore, C60-GSH inhibited intracellular calcium mobilization, and subsequent cell apoptosis via bcl-2/bax-caspase-3 signaling pathway induced by H2O2 stimulation in HEK 293T cells. Importantly, these protective effects of C60-GSH were superior to those of GSH. In conclusion, these results suggested that C60-GSH has potential to protect against H2O2-induced cell apoptosis by scavenging free radicals and maintaining intracellular calcium homeostasis without evident toxicity.

  16. Human serum albumin interactions with C60 fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations

    Science.gov (United States)

    Li, Song; Zhao, Xiongce; Mo, Yiming; Cummings, Peter T.; Heller, William T.

    2013-07-01

    Concern about the toxicity of engineered nanoparticles, such as the prototypical nanomaterial C60 fullerene, continues to grow. While, evidence continues to mount that C60 and its derivatives may pose health hazards, the specific molecular interactions of these particles with biological macromolecules require further investigation. In this article, we report combined experimental and theoretical studies on the interaction of one of the most prevalent proteins in the human body, human serum albumin (HSA), with C60 in an aqueous environment. The C60-HSA interaction was probed by circular dichroism (CD) spectroscopy, small-angle neutron scattering (SANS), and atomistic molecular dynamics (MD) simulations to understand C60-driven changes in the structure of HSA in solution. The CD spectroscopy demonstrates that the secondary structure of the protein decreases in α-helical content in response to the presence of C60 (0.68 nm in diameter). Similarly, C60 produces subtle changes in the solution conformation of HSA (an 8.0 nm × 3.8 nm protein), as evidenced by the SANS data and MD simulations, but the data do not indicate that C60 changes the oligomerization state of the protein, such as by inducing aggregation. The results demonstrate that the interaction is not highly disruptive to the protein in a manner that would prevent it from performing its physiological function.

  17. Homolytic reactive mass spectrometry of fullerenes: interaction of C60 and C70 with ketones in the electron impact ion source of a mass spectrometer and the comparison of results with those of photochemical reactions of C60 with several ketones in solution.

    Science.gov (United States)

    Shilova, Elena A; Lyakhovetsky, Yury I; Belokon, Alexander I; Ponomareva, Tatyana V; Gasanov, Rashid G; Tumanskii, Boris L; Nekrasov, Yuri S

    2011-11-01

    Our previous investigations showed that homolytic reactions of C(60) with a number of perfluoroorganic and organomercury(II) compounds occurring under electron impact (EI) in the ionization chamber (IC) of a mass spectrometer could predict the reactivity of C(60) towards these compounds in solution or solid state. To expand the scope of this statement, C(60) and C(70) have been reacted with ketones RCOR(1), where R and R(1) are alkyl, aryl, benzyl, and CF(3), in an IC under EI to yield products of the addition of R(·) and R(1)(·) radicals to the fullerenes, paramagnetic ones being stabilized by hydrogen addition and loss. Experimental evidence in support of a mechanism involving homolytic dissociation of ketone molecules via superexcited states to afford these radicals that react with the fullerenes at the IC surface has been obtained. As anticipated, the reactions between C(60) and several ketones conducted in solution under UV irradiation have afforded Me-, Ph-, and CF(3)-derivatives of C(60). However, some other products have been identified by mass spectrometry and their formation is reasonably explained. When decalin has been employed as a solvent, decalinyl derivatives of the fullerene have been found among the products and the (9-decalinyl)fullerenyl radical has been registered by EPR. Thus, incomplete but reasonable conformity of the results of the reactions of fullerenes with ketones in an IC under EI with those of the reactions of the same reagents in solution under UV irradiation has been demonstrated, and the former results can predict the latter ones to a reasonable extent.

  18. Toxicity and bioaccumulation of xenobiotic organic compounds in the presence of aqueous suspensions of aggregates of nano-C60

    DEFF Research Database (Denmark)

    Baun, Anders; Sørensen, Sara Nørgaard; Rasmussen, R.F.

    2008-01-01

    , pentachlorophenol (PCP), and phenanthrene) were used as model compounds, representing different physico-chemical properties and toxic modes of action. The aggregates of nano-C60 formed over 2 months of stirring in water were mixed with model compounds 5 days prior to testing. Uptake and excretion of phenanthrene...... in 4-days-old D. magna was studied with and without addition of C60 in aqueous suspensions. It was found that 85% of the added phenanthrene sorbed to C60-aggregates >200nm whereas about 10% sorption was found for atrazine, methyl parathion, and pentachlorophenol. In algal tests, the presence of C60......-aggregates increased the toxicity of phenanthrene with 60% and decreased toxicity of PCP about 1.9 times. Addition of C60-aggregates reduced the toxicity of PCP with 25% in tests with D. magna, whereas a more than 10 times increase in toxicity was observed for phenanthrene when results were expressed...

  19. Photoresponse enhancement by mixing of an alcohol-soluble C60 derivative into a ruthenium complex monolayer.

    Science.gov (United States)

    Terada, Kei-ichi; Oyama, Makiko; Kanaizuka, Katsuhiko; Haga, Masa-aki; Ishida, Takao

    2013-10-21

    We have investigated the effect of mixing an alcohol-soluble C60 derivative into a self-assembled monolayer (SAM), which consisted of a redox-active Ru-complex with multipoint anchoring groups, on an indium tin oxide surface. Angle-resolved X-ray photoelectron spectroscopy of the mixed SAM revealed that the C60 derivative was well incorporated into the redox-active Ru-complex SAM. In addition, some of the C60 derivatives were present on the mixed SAM surface. In the presence of a sacrificial reagent, the action spectra of the mixed molecular layer exhibited a broad spectral response due to the presence of the C60 derivative, whereas a sharp response was observed for the monocomponent Ru-complex SAM. We propose that an efficient charge separation arising from the combination of the C60 derivative and the Ru-complex enhanced the spectral response of the mixed SAM.

  20. SÍNTESIS DE FULLEROLES A PARTIR DE UN DERIVADO BROMADO DE C60

    Directory of Open Access Journals (Sweden)

    Álvaro Duarte

    2009-06-01

    Full Text Available  Se sintetizaron dos fulleroles por hidrólisis básica del compuesto C60Br24 a 60°C, con 22 horas de reacción, en presencia de oxígeno atmosférico y utilizando relaciones molares de KOH/C60Br24 de 109 y 184. La geometría inicial no se mantiene al sustituir los átomos de bromo y los fulleroles obtenidos son de naturaleza aniónica y poseen una estructura compleja que incluye grupos hidroxilo y grupos hemicetal. Se encontró que el tratamiento ácido o el intercambio iónico con resina mixta tipo  H+/OH-, ocasionan la aparición de grupos carbonilos dentro de su estructura. Los productos se caracterizaron por análisis elemental, espectroscopia infrarroja, UV-Vis, 1H-RMN, MALDI-TOF, TGA y DSC.

  1. TEMPO functionalized C60 fullerene deposited on gold surface for catalytic oxidation of selected alcohols

    Science.gov (United States)

    Piotrowski, Piotr; Pawłowska, Joanna; Sadło, Jarosław Grzegorz; Bilewicz, Renata; Kaim, Andrzej

    2017-05-01

    C60TEMPO10 catalytic system linked to a microspherical gold support through a covalent S-Au bond was developed. The C60TEMPO10@Au composite catalyst had a particle size of 0.5-0.8 μm and was covered with the fullerenes derivative of 2.3 nm diameter bearing ten nitroxyl groups; the organic film showed up to 50 nm thickness. The catalytic composite allowed for the oxidation under mild conditions of various primary and secondary alcohols to the corresponding aldehyde and ketone analogues with efficiencies as high as 79-98%, thus giving values typical for homogeneous catalysis, while retaining at the same time all the advantages of heterogeneous catalysis, e.g., easy separation by filtration from the reaction mixture. The catalytic activity of the resulting system was studied by means of high pressure liquid chromatography. A redox mechanism was proposed for the process. In the catalytic cycle of the oxidation process, the TEMPO moiety was continuously regenerated in situ with an applied primary oxidant, for example, O2/Fe3+ system. The new intermediate composite components and the final catalyst were characterized by various spectroscopic methods and thermogravimetry.

  2. C60 Secondary Ion Fourier Transform Ion Cyclotron Resonance Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Donald F.; Robinson, Errol W.; Tolmachev, Aleksey V.; Heeren, Ronald M.; Pasa-Tolic, Ljiljana

    2011-12-15

    Secondary ion mass spectrometry (SIMS) has seen increased application for high spatial chemical imaging of complex biological surfaces. The advent and commercial availability of cluster and polyatomic primary ion sources (e.g. Au and Bi cluster and buckminsterfullerene (C60)) provide improved secondary ion yield and decreased fragmentation of surface species, thus accessibility to intact molecular ions. Despite developments in primary ion sources, development of mass spectrometers to fully exploit their advantages has been limited. Tandem mass spectrometry for identification of secondary ions is highly desirable, but implementation has proven to be difficult. Similarly, high mass resolution and high mass measurement accuracy would greatly improve the chemical specificity of SIMS. Here we combine, for the first time, the advantages of a C60 primary ion source with the ultra-high mass resolving power and high mass measurement accuracy of Fourier transform ion cyclotron resonance mass spectrometry. Mass resolving power in excess of 100,000 (m/Δm50%) is demonstrated, with mass measurement accuracies below 3 parts-per-million. Imaging of mouse brain tissue at 40 μm pixel size is shown. Tandem mass spectrometry of ions from biological tissue is demonstrated and molecular formulae can be assigned to fragment ions.

  3. Distribution of fullerenes (nC60) between sediment and water in freshwaters.

    Science.gov (United States)

    Pakarinen, Kukka; Akkanen, Jarkko; Leppänen, Matti T; Kukkonen, Jussi V K

    2014-08-01

    Depending on environmental conditions, fullerenes (nC60) have the potential to settle to the bottom sediments. In this study the distribution of nC60 was investigated in the labile zone between sediment and water. Three freshwater-sediment systems representing oligohumic, mesohumic, and polyhumic lakes with varying sediment composition and structure were used to investigate the target of fullerenes. The largest portion of water suspended fullerenes was found in the sediment, but a part re-suspended relatively quickly to water-stabile particles associated with natural particles. Rapid initial re-suspending was followed by a slower one offering a continuous pathway to the water phase. Re-suspending was highest from the sediment with a high amount of amorphous matter, small particles and a highly aliphatic character, amounting to 9±1% of the initial amount of fullerenes, whereas it was 4±1% in aromatic sediments with larger particles and less amorphous matter. These results indicate that bottom sediments can retain fullerenes but a portion may remain mobile depending on sediment character. Re-suspended fullerenes may again be available to aquatic species-this knowledge should thus be taken into account in the environmental risk assessment of fullerenes. Copyright © 2014 Elsevier Ltd. All rights reserved.

  4. Giant THz photoconductivity and possible non-equilibrium superconductivity in metallic K3C60

    Science.gov (United States)

    Mitrano, M.; Cantaluppi, A.; Nicoletti, D.; Kaiser, S.; Perucchi, A.; Lupi, S.; Di Pietro, P.; Pontiroli, D.; Riccò, M.; Clark, S. R.; Jaksch, D.; Cavalleri, A.

    2015-01-01

    The non-equilibrium control of emergent phenomena in solids is an important research frontier, encompassing effects like the optical enhancement of superconductivity 1 . Recently, nonlinear excitation 2 , 3 of certain phonons in bilayer cuprates was shown to induce superconducting-like optical properties at temperatures far above Tc 4,5,6. This effect was accompanied by the disruption of competing charge-density-wave correlations7,8, which explained some but not all of the experimental results. Here, we report a similar phenomenon in a very different compound. By exciting metallic K3C60 with mid-infrared optical pulses, we induce a large increase in carrier mobility, accompanied by the opening of a gap in the optical conductivity. Strikingly, these same signatures are observed at equilibrium when cooling metallic K3C60 below the superconducting transition temperature (Tc = 20 K). Although optical techniques alone cannot unequivocally identify non-equilibrium high-temperature superconductivity, we propose this scenario as a possible explanation of our results. PMID:26855424

  5. Doping of C60 fullerene peapods with lithium vapor: Raman spectroscopic and spectroelectrochemical studies.

    Science.gov (United States)

    Kalbác, Martin; Kavan, Ladislav; Zukalová, Markéta; Dunsch, Lothar

    2008-01-01

    Raman spectroscopy and in situ Raman spectroelectrochemistry have been applied to the study of the lithium vapor doping of C60@SWCNTs (peapods; SWCNT=single-walled carbon nanotube). A strong degree of doping was proven by the disappearance of the radial breathing mode (RBM) of the SWCNTs and by the attenuation of the tangential (TG) band intensity by two orders of magnitude. The lithium doping causes a downshift of the Ag(2) mode of the intratubular C60 by 27 cm(-1) and changes the resonance condition of the encapsulated fullerene. In contrast to potassium vapor doping, the strong downshift of the TG band was not observed for lithium doping. The peapods treated with lithium vapor remained partially doped even when they were exposed to humid air. This was reflected by a reduction in the intensity of the nanotube and the fullerene modes and by the change in the shape of the RBM band compared with that of the undoped sample. The Ag(2) mode of the intratubular fullerene was not resolved after contact of the lithium-doped sample with water. Lithium insertion into the interior of a peapod and its strong interaction with the intratubular fullerene is suggested to be responsible for the air-insensitive residual doping. This residual doping was confirmed by in situ spectroelectrochemical measurements. The TG band of the lithium-doped peapods did not undergo an upshift during the anodic doping, which points to the formation of a stable exohedral metallofullerene peapod.

  6. Peptide structural analysis using continuous Ar cluster and C60 ion beams.

    Science.gov (United States)

    Aoyagi, Satoka; Fletcher, John S; Sheraz Rabbani, Sadia; Kawashima, Tomoko; Berrueta Razo, Irma; Henderson, Alex; Lockyer, Nicholas P; Vickerman, John C

    2013-08-01

    A novel application of time-of-flight secondary ion mass spectrometry (ToF-SIMS) with continuous Ar cluster beams to peptide analysis was investigated. In order to evaluate peptide structures, it is necessary to detect fragment ions related to multiple neighbouring amino acid residues. It is, however, difficult to detect these using conventional ToF-SIMS primary ion beams such as Bi cluster beams. Recently, C60 and Ar cluster ion beams have been introduced to ToF-SIMS as primary ion beams and are expected to generate larger secondary ions than conventional ones. In this study, two sets of model peptides have been studied: (des-Tyr)-Leu-enkephalin and (des-Tyr)-Met-enkephalin (molecular weights are approximately 400 Da), and [Asn(1) Val(5)]-angiotensin II and [Val(5)]-angiotensin I (molecular weights are approximately 1,000 Da) in order to evaluate the usefulness of the large cluster ion beams for peptide structural analysis. As a result, by using the Ar cluster beams, peptide molecular ions and large fragment ions, which are not easily detected using conventional ToF-SIMS primary ion beams such as Bi3 (+), are clearly detected. Since the large fragment ions indicating amino acid sequences of the peptides are detected by the large cluster beams, it is suggested that the Ar cluster and C60 ion beams are useful for peptide structural analysis.

  7. An electrogenerated chemiluminescence sensor based on gold nanoparticles@C60 hybrid for the determination of phenolic compounds.

    Science.gov (United States)

    Lu, Qiyi; Hu, Hongxiang; Wu, Yuanya; Chen, Shihong; Yuan, Dehua; Yuan, Ruo

    2014-10-15

    This paper described a novel strategy for the construction of an electrogenerated chemiluminescence (ECL) sensor based on gold nanoparticles@C60 (AuNPs@C60) hybrid for detecting phenolic compounds. First, C60 was functionalized with l-cysteine. Subsequently, with C60 as the core, gold nanoparticles (AuNPs) are synthesized and grown through an in situ reduction method in the presence of ascorbic acid (AA). The resulted flowerlike AuNPs@C60 nanoparticles were modified onto the glassy carbon electrode to achieve the sensor (AuNPs@C60/GCE). Here, l-cysteine not only can improve the biocompatibility and hydrophilicity of C60 but also can enhance the electrogenerated chemiluminescence (ECL) of peroxydisulfate system. Furthermore, both AuNPs and C60 are also beneficial to the ECL of the peroxydisulfate system. Due to the combination of l-cysteine, AuNPs and C60, the proposed ECL sensor exhibited an excellent analytical performance. Under an optimum condition, the ECL intensity increased linearly with phenolic compounds. The linear ranges of 6.2 × 10(-8)-1.2 × 10(-4)M, 5.0 × 10(-8)-1.1 × 10(-4)M and 5.0 × 10(-8)-1.1 × 10(-4)M were obtained for catechol (CC), hydroquinone (HQ) and p-cresol (PC), respectively, and the detection limits were 2.1 × 10(-8)M, 1.5 × 10(-8)M and 1.7 × 10(-8)M, respectively. The AuNPs@C60 hybrid might hold a new opportunity to develop an ECL sensor. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. C60 Exposure Augments Cardiac Ischemia/Reperfusion Injury and Coronary Artery Contraction in Sprague Dawley Rats

    Science.gov (United States)

    Holland, Nathan A.; Vidanapathirana, Achini K.; Pitzer, Joshua E.; Han, Li; Sumner, Susan J.; Lewin, Anita H.; Fennell, Timothy R.; Lust, Robert M.; Brown, Jared M.; Wingard, Christopher J.

    2014-01-01

    The potential uses of engineered C60 fullerene (C60) have expanded in recent decades to include industrial and biomedical applications. Based on clinical findings associated with particulate matter exposure and our data with multi-walled carbon nanotubes, we hypothesized that ischemia/reperfusion (I/R) injury and pharmacological responses in isolated coronary arteries would depend upon the route of exposure and gender in rats instilled with C60. Male and female Sprague Dawley rats were used to test this hypothesis by surgical induction of cardiac I/R injury in situ 24 h after intratracheal (IT) or intravenous (IV) instillation of 28 μg of C60 formulated in polyvinylpyrrolidone (PVP) or PVP vehicle. Serum was collected for quantification of various cytokines. Coronary artery segments were isolated for assessment of vasoactive pharmacology via wire myography. Both IV and IT exposure to C60 resulted in expansion of myocardial infarction in male and female rats following I/R injury. Serum-collected post-I/R showed elevated concentrations of interleukin-6 and monocyte chemotactic protein-1 in male rats exposed to IV C60. Coronary arteries isolated from male rats exposed to IT C60 demonstrated augmented vasocontraction in response to endothelin-1 that was attenuated with Indomethacin. IV C60 exposure resulted in impaired acetylcholine relaxation in male rats and IT C60 exposure resulted in depressed vasorelaxation in response to sodium nitroprusside in female rats. Based on these data, we conclude that IT and IV exposure to C60 results in unique cardiovascular consequences that may favor heightened coronary resistance and myocardial susceptibility to I/R injury. PMID:24431213

  9. Simple Formation of C60 and C60-Ferrocene Conjugated Monolayers Anchored onto Silicon Oxide with Five Carboxylic Acids and Their Transistor Applications

    Energy Technology Data Exchange (ETDEWEB)

    Y Itoh; B Kim; R Gearba; N Tremblay; R Pindak; Y Matsuo; E Nakamura; C Nuckolls

    2011-12-31

    C{sub 60} and C{sub 60}-ferrocene conjugated molecule bearing five carboxylic acids successfully anchor onto a silicon oxide surface as a monolayer through a simple method of simply dipping an amino-terminated surface into the solution of the C{sub 60} derivatives. The monolayer structure was characterized by UV-vis spectroscopy, X-ray reflectivity, X-ray photoelectron spectroscopy, and IR spectroscopy to reveal that the molecules are standing presenting its C{sub 60} spherical face at the surface. The electronic effect of the C{sub 60} monolayer and the ferrocene-functionalized C{sub 60} monolayer in OFET devices was investigated. When an n-type OFET was fabricated on the ferrocene functionalized monolayer, we see an enhancement in the mobility. When a p-type OFET was made the ferrocene-functionalized C{sub 60} monolayer showed a lowering of the carrier mobility.

  10. [2 + 2]-type Reaction of Metal-Metal σ-Bond with Fullerene Forming an η1-C60 Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New η1-C60 Metal Complex.

    Science.gov (United States)

    Zheng, Hong; Zhao, Xiang; Sakaki, Shigeyoshi

    2017-06-05

    C60[CpRu(CO)2]2 is only one transition-metal fullerene complex with pure η1-coordinated bonds, which was recently synthesized through the reaction between dinuclear Ru complex [CpRu(CO)2]2 and C60. Though new properties can be expected in the η1-coordinated metal-fullerene complex, its characteristic features are unclear, and the [2 + 2]-type formation reaction is very slow with a very small yield. A density functional theory study discloses that the η1-coordinated bond is formed by a large overlap between the Ru dσ orbital and C pσ one involved in the lowest unoccupied molecular orbital (LUMO) (π*) of C60 unlike the well-known η2-coordinated metal-fullerene complex which has a π-type coordinate bond with metal dπ orbital. The binding energy per one Ru-C bond is much smaller than those of η2-coordinated Pt(PMe3)2(C60) and IrH(CO)(PH3)2(C60) because the Ru d orbital exists at low energy. The formation reaction occurs via Ru-Ru bond cleavage on the C60 surface followed by a direction change of CpRu(CO)2 to afford C60[CpRu(CO)2]2 in a stepwise manner via two asymmetrical transition states to avoid a symmetry-forbidden character. The calculated Gibbs activation energy (ΔG°‡) is very large and the Gibbs reaction energy (ΔG°) is moderately negative, which are consistent with a very slow reaction rate and very small yield. The charge transfer from CpRu(CO)2 to fullerene CT(Ru → C60) is important in the reaction, but it is small due to the presence of the Ru d orbital at low energy, which is the reason for the large ΔG°‡ and moderately negative ΔG°. The use of Li+@C60 is theoretically predicted to accelerate the reaction and increase the yield of Li+@C60[CpRu(CO)2]2, because the CT(Ru → C60) is enhanced by the low energy LUMO of Li+@C60. It is also predicted that Li+@C60[Re(CO)4(PMe3)]2 is a next promising target for the synthesis of the η1-coordinated metal-fullerene complex, but syntheses of C60[Co(CO)4]2, C60[Re(CO)5]2, Li+@C60[Co(CO)4]2, and

  11. A First Principle Comparative Study on Chemisorption of H2 on C60, C80, and Sc3N@C80 in Gas Phase and Chemisorption of H2 on Solid Phase C60

    Directory of Open Access Journals (Sweden)

    Hongtao Wang

    2014-01-01

    Full Text Available The chemisorptions of H2 on fullerenes C60 and C80, endofullerene Sc3C@C80 and solid C60 were comparatively studied. A chain reaction mechanism for dissociative adsorption of H2 on solid C60 is proposed under high pressure. The breaking of H–H bond is concerted with the formation of two C–H bonds on two adjacent C60 in solid phase. The adsorption process is facilitated by the application of high pressure. The initial H2 adsorption on two adjacent C60 gives a much lower barrier 1.36 eV in comparison with the barrier of adsorption on a single C60 (about 3.0 eV. As the stereo conjugate aromaticity of C60 is destructed by the initial adsorption, some active sites are created. Hence the successive adsorption becomes easier with much low barriers (0.6 eV. In addition, further adsorption can create new active sites for the next adsorption. Thus, a chain reaction path is formed with the initial adsorption dominating the whole adsorption process.

  12. A theoretical investigation of the N2O + SO2 reaction on surfaces of P-doped C60 nanocage and Si-doped B30N30 nanocage

    Directory of Open Access Journals (Sweden)

    Meysam Najafi

    Full Text Available The mechanism of N2O reduction via SO2 on surfaces of P-doped C60 and Si-doped B30N30 by density functional theory were investigated. The P and Si adsorption energies on surface of C60 and B30N30 were calculated to be −287.5 and −312.1 kcal/mol, respectively. The decomposition of C60-P-N2O and B30N30-Si-N2O and reduction of C60-P-O∗ and B30N30-Si-O∗ by SO2 molecule were investigated. The B30N30-Si-O∗ has lower activation energy and has more negative ΔGad rather than C60-P-O∗ and therefore the process of B30N30-Si-O∗ + SO2 → B30N30-Si + SO3 was spontaneous more than C60-P-O∗ + SO2 → C60-P + SO3 from thermodynamic view point. Results show that activation energies for B30N30-Si-O∗ + N2O → B30N30-Si-O2 + N2 and C60-P-O∗ + N2O → C60-P-O2 + N2 reactions were 33.23 and 35.82 kcal/mol, respectively. The results show that P-doped C60 and Si-doped B30N30 can be observed as a real catalysts for the reduction of N2O. Keywords: Atom doping, Catalyst, Nanocage, Adsorption, N2O reduction

  13. [Effect of Natural Organic Matter and Electrolytes on the Aggregation of C60 Nanoparticles in Aquatic Systems].

    Science.gov (United States)

    Fang, Hua; Jing, Jie; Yu, Jiang-hua; Wang, Yu-ting

    2015-10-01

    The ettect of natural organic matter (NOM) and electrolytes on the aggregation of G60 nanoparticles in aquatic systems was studied by using dynamic light scattering. The results showed that the concentration of C60 stable suspension prepared by toluene solvent-exchange method was about 20 mg x L(-1). The C60 nanoparticles in the suspension showed a high zeta potential and particle diameter was around 120 nm. Addition of simple electrolytes induced aggregation of C60 nanoparticles through acompressing electric double layer, which was consistent with the classic Derjaguin-Landau-Verwey-Overbeek (DLVO) theory of colloidal stability. The critical coagulation concentration (CCC) values of MgCl2 and CaCl2 were 9.6 and 6.7 mmol x L(-1). In presence of humic acid, the addition of NaCl and MgCl2 reduced the attachment efficiency and aggregation rate of C60 and increased CCCs. Humic acid enhanced the stability of C60 in water due to steric repulsion. However, the complexation reaction between Ca2+ and humic acid caused adsorption bridging with C60, which increased the aggregation rate and led to enhanced aggregation. This was identified as the primary mechanism of such enhanced aggregation behaviour. The aggregation and dispersion of C60 in water was influenced by the characteristics of organic matters, electrolyte species and other complex factors.

  14. PVP formulated Fullerene (C60) increases Rho-kinase dependent Vascular Tissue Contractility in Pregnant Sprague Dawley Rats

    Science.gov (United States)

    Vidanapathirana, Achini K.; Thompson, Leslie C.; Mann, Erin. E.; Odom, Jillian T.; Holland, Nathan A.; Sumner, Susan J.; Han, Li; Lewin, Anita H.; Fennell, Timothy R.; Brown, Jared M.; Wingard, Christopher J.

    2014-01-01

    Pregnancy is a unique physiological state, in which C60 fullerene is reported to be distributed in both maternal and fetal tissues. Tissue distribution of C60 differs between pregnant and non-pregnant states, presumably due to functional changes in vasculature during pregnancy. We hypothesized that, polyvinylpyrorrolidone (PVP) formulated C60 (C60/PVP) increases vascular tissue contractility during pregnancy by increasing Rho-kinase activity. C60/PVP was administered intravenously to pregnant and non-pregnant female Sprague Dawley rats. Vascular responses were assessed using wire myography 24 hours post-exposure. Increased stress generation was observed in uterine artery, thoracic aorta and umbilical vein. Rho-Rho-kinase mediated force maintenance was increased in arterial segments from C60/PVP exposed pregnant rats when compared to PVP exposed rats. Our findings suggest that intravenous exposure to C60/PVP during pregnancy increases vascular tissue contractility of the uterine artery through elements of Rho-Rho-kinase signaling during late stages of pregnancy. PMID:25088243

  15. Theoretical Study on the Solvation of C60 Fullerene by Ionic Liquids II: DFT Analysis of the Interaction Mechanism.

    Science.gov (United States)

    García, Gregorio; Atilhan, Mert; Aparicio, Santiago

    2015-08-20

    As a continuation of our previous work (J. Phys. Chem. B, 2014, 118, 11330) on the solvation of C60 by ionic liquids (ILs) using Molecular Dynamic simulations, this paper reports a systematic density functional theory (DFT) analysis on the interaction mechanism between C60 and 24 different ionic liquids (belonging to the imidazolium, piperazinium, and cholinium groups). Properties such as binding energies, charge distributions, intermolecular interactions, or electronic structure were analyzed as a function of the selected ILs. The stronger IL-C60 interactions would be related with π-π stacking between the C60 surface and anions such as salycilate ([SA]). Likewise, the electronic structure analysis pointed to a well-defined relationship between the energetics of IL-C60 systems and IL features. Therefore, ILs with deep HOMO energies as well as weak interaction between both ions would be a priori good candidates for C60 solvation. Although only short-range interactions are studied in the framework of DFT, this work provides useful information for the rational design of ILs that could exhibit suitable features as C60 solvents.

  16. Molecular self-healing mechanisms between C60-fullerene and anthracene unveiled by Raman and two-dimensional correlation spectroscopy.

    Science.gov (United States)

    Geitner, R; Kötteritzsch, J; Siegmann, M; Fritzsch, R; Bocklitz, T W; Hager, M D; Schubert, U S; Gräfe, S; Dietzek, B; Schmitt, M; Popp, J

    2016-07-21

    The self-healing polymer P(LMA-co-MeAMMA) crosslinked with C60-fullerene has been studied by FT-Raman spectroscopy in combination with two-dimensional (2D) correlation analysis and density functional theory calculations. To unveil the molecular changes during the self-healing process mediated by the Diels-Alder equilibrium between 10-methyl-9-anthracenyl groups and C60-fullerene different anthracene-C60-fullerene adducts have been synthesized and characterized by time-, concentration- and temperature-dependent FT-Raman measurements. The self-healing process could be monitored via the C60-fullerene vibrations at 270, 432 and 1469 cm(-1). Furthermore, the detailed analysis of the concentration-dependent FT-Raman spectra point towards the formation of anthracene-C60-fullerene adducts with an unusual high amount of anthracene bound to C60-fullerene in the polymer film, while the 2D correlation analysis of the temperature-dependent Raman spectra suggests a stepwise dissociation of anthracene-C60-fullerene adducts, which are responsible for the self-healing of the polymer.

  17. Extraction and HPLC- UV Analysis of C60, C70, and [6,6]-phenyl C61-butyric acid methyl ester in Synthetic and Natural Waters

    Science.gov (United States)

    Studies have shown that C60 fullerene can form stable colloidal suspensions in water that result in C60 aqueous concentrations many orders of magnitude above C60's aqueous solubility; however, quantitative methods for the analysis of C60 and other fullerenes in environmental medi...

  18. Neuronal uptake and intracellular superoxide scavenging of a fullerene (C60)-poly(2-oxazoline)s nanoformulation

    Science.gov (United States)

    Tong, Jing; Zimmerman, Matthew C.; Li, Shumin; Yi, Xiang; Luxenhofer, Robert; Jordan, Rainer; Kabanov, Alexander V.

    2011-01-01

    Fullerene, the third allotrope of carbon, has been referred to as a “radical sponge” because of its powerful radical scavenging activities. However, the hydrophobicity and toxicity associated with fullerene limits its application as a therapeutic antioxidant. In the present study, we sought to overcome these limitations by generating water-soluble nanoformulations of fullerene (C60). Fullerene (C60) was formulated with poly(N-vinyl pyrrolidine) (PVP) or poly(2-alkyl-2-oxazoline)s (POx) homopolymer and random copolymer to form nano-complexes. These C60-polymer complexes were characterized by UV–vis spectroscopy, infrared spectroscopy (IR), dynamic light scattering (DLS), atomic force microscopy (AFM) and transmission electron microscopy (TEM). Cellular uptake and intracellular distribution of the selected formulations in catecholaminergic (CATH.a) neurons were examined by UV–vis spectroscopy, immunofluorescence and immunogold labeling. Electron paramagnetic resonance (EPR) spectroscopy was used to determine the ability of these C60-polymer complexes to scavenge superoxide. Their cytotoxicity was evaluated in three different cell lines. C60-POx and C60-PVP complexes exhibited similar physicochemical properties and antioxidant activities. C60-poly(2-ethyl-2-oxazoline) (PEtOx) complex, but not C60-PVP complex, were efficiently taken up by CATH.a neurons and attenuated the increase in intra-neuronal superoxide induced by angiotensin II (Ang II) stimulation. These results show that C60-POx complexes are non-toxic, neuronal cell permeable, superoxide scavenging antioxidants that might be promising candidates for the treatment of brain-related diseases associated with increased levels of superoxide. PMID:21342705

  19. Neuronal uptake and intracellular superoxide scavenging of a fullerene (C60)-poly(2-oxazoline)s nanoformulation

    KAUST Repository

    Tong, Jing

    2011-05-01

    Fullerene, the third allotrope of carbon, has been referred to as a "radical sponge" because of its powerful radical scavenging activities. However, the hydrophobicity and toxicity associated with fullerene limits its application as a therapeutic antioxidant. In the present study, we sought to overcome these limitations by generating water-soluble nanoformulations of fullerene (C(60)). Fullerene (C(60)) was formulated with poly(N-vinyl pyrrolidine) (PVP) or poly(2-alkyl-2-oxazoline)s (POx) homopolymer and random copolymer to form nano-complexes. These C(60)-polymer complexes were characterized by UV-vis spectroscopy, infrared spectroscopy (IR), dynamic light scattering (DLS), atomic force microscopy (AFM) and transmission electron microscopy (TEM). Cellular uptake and intracellular distribution of the selected formulations in catecholaminergic (CATH.a) neurons were examined by UV-vis spectroscopy, immunofluorescence and immunogold labeling. Electron paramagnetic resonance (EPR) spectroscopy was used to determine the ability of these C(60)-polymer complexes to scavenge superoxide. Their cytotoxicity was evaluated in three different cell lines. C(60)-POx and C(60)-PVP complexes exhibited similar physicochemical properties and antioxidant activities. C(60)-poly(2-ethyl-2-oxazoline) (PEtOx) complex, but not C(60)-PVP complex, were efficiently taken up by CATH.a neurons and attenuated the increase in intra-neuronal superoxide induced by angiotensin II (Ang II) stimulation. These results show that C(60)-POx complexes are non-toxic, neuronal cell permeable, superoxide scavenging antioxidants that might be promising candidates for the treatment of brain-related diseases associated with increased levels of superoxide.

  20. Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study

    KAUST Repository

    Yang, Bing

    2014-12-04

    Electronic delocalization effects have been proposed to play a key role in photocurrent generation in organic photovoltaic devices. Here, we study the role of charge delocalization on the nature of the charge-transfer (CT) states in the case of model complexes consisting of several pentacene molecules and one fullerene (C60) molecule, which are representative of donor/acceptor heterojunctions. The energies of the CT states are examined by means of time-dependent density functional theory (TD-DFT) using the long-range-corrected functional, ωB97X, with an optimized range-separation parameter, ω. We provide a general description of how the nature of the CT states is impacted by molecular packing (i.e., interfacial donor/acceptor orientations), system size, and intermolecular interactions, features of importance in the understanding of the charge-separation mechanism.

  1. EFFECTS OF C60 FULLERENE — CISPLATIN COMPLEX ON HONEYBEE Apis mellifera L.

    Directory of Open Access Journals (Sweden)

    Kuznietsova H. M.

    2015-08-01

    Full Text Available The toxicity of С60 fullerene, traditional cytostatic cisplatin and С60 fullerene-cisplatin complex on honeybee Apis mellifera L. toxicity estimation test system was assessed. Water-soluble pristine C60 fullerenes were nontoxic for honeybee when consumed with the food in doses equivalent nontoxic and effective ones for mammalian. Cisplatin toxicity for honeybee in the doses exceed the same for mammalian in 2 times was observed as fallows: honeybee 56% death occurred after consumption of 60 mg/kg of bee weight. С60 fullerene-cisplatin complex proved to be more toxic for honeybee in comparison with free cisplatin and caused honeybee 50% lethality after consumption of 40 mg/kg bee weight.

  2. Two Positions of Potassium in Chemically Doped C(60) Peapods: An in situ Spectroelectrochemical Study.

    Science.gov (United States)

    Kalbac, Martin; Kavan, Ladislav; Zukalova, Markéta; Dunsch, Lothar

    2004-05-20

    The state of doping of fullerene peapods C60@SWCNT treated with K vapor was studied by in situ Raman spectroelectrochemistry. For all samples under study, a heavy chemical n doping was proved by the vanishing of the radial breathing mode and the downshift of tangential displacement mode. The K-treated peapods remain partly doped even if they are exposed to humid air. The Ag(2) mode of intratubular fullerene in K-doped peapods in contact with air was still redshifted as referred to its position in pristine peapods. Potassium inserted into the peapods is the reason for the air-insensitive residual doping, which can be removed only by electrochemical oxidation. This indicates the presence of two positions of potassium in doped sample.

  3. C2 Fragmentation Energy of C60 Revisited: Theory Disagrees with Most Experiments

    Science.gov (United States)

    Boese, A. Daniel; Scuseria, Gustavo E.

    1998-01-01

    Following our earlier work on the subject, we have carried out density functional theory (DFT) and second-order Moller-Plesset perturbation theory (MP2) calculations of the dissociation energy of the reaction C60 yields C58 + C2 using polarized basis sets and geometries optimized with DFT methods. The present theoretical results support an electronic fragmentation energy D(sub e) around 10-11 eV in disagreement with most experimental results that place the dissociation energy D(sub o) (including zero point energy) around 7-8 eV. The plausible errors remaining in the theoretical calculations are unlikely to account for this big difference (2-4 eV).

  4. Theoretical analysis for the specific heat and thermal parameters of solid C60

    Science.gov (United States)

    Soto, J. R.; Calles, A.; Castro, J. J.

    1997-08-01

    We present the results of a theoretical analysis for the thermal parameters and phonon contribution to the specific heat in solid C60. The phonon contribution to the specific heat is calculated through the solution of the corresponding dynamical matrix, for different points in the Brillouin zone, and the construccion of the partial and generalized phonon density of states. The force constants are obtained from a first principle calculation, using a SCF Hartree-Fock wave function from the Gaussian 92 program. The thermal parameters reported are the effective temperatures and vibrational amplitudes as a function of temperature. Using this model we present a parametization scheme in order to reproduce the general behaviour of the experimental specific heat for these materials.

  5. Diels-Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure.

    Science.gov (United States)

    Yang, Tao; Fukuda, Ryoichi; Cammi, Roberto; Ehara, Masahiro

    2017-06-08

    High-pressure Diels-Alder cycloaddition reaction of fullerenes is an important synthetic method for the thermally stable cycloadducts. The effects of high pressure on the potential energy surfaces of Diels-Alder cycloaddition of cyclopentadiene and C60 were studied with a recently developed approach, the polarizable continuum model for extreme pressure (XP-PCM). It is revealed that the high pressure reduces the activation energies and increases reaction energies drastically, making the DA reaction more favorable. The pressure effects on the reaction energetics can be divided into the cavitation and electronic contributions. For the activation energy, the cavitation contribution is significant in comparison with the electronic contribution. To assist future experiments, the activation volume and reaction volume were computed on the basis of the relationship between activation energy or reaction energy with the pressure as a consequence of the fitting linear correlation between activation energy or reaction energy with the pressure.

  6. Structural defects and epitaxial rotation of C-60 and C-70(111) films on GeS(001)

    DEFF Research Database (Denmark)

    Bernaerts, D.; Van Tendeloo, G.; Amelinckx, S.

    1996-01-01

    A transmission electron microscopy study of epitaxial C60 and C70 films grown on a GeS (001) surface is presented. The relationship between the orientation of the substrate and the films and structural defects in the films, such as grain boundaries, unknown in bulk C60 and C70 crystals, are studied....... Small misalignments of the overlayers with respect to the orientation of the substrate, so-called epitaxial rotations, exist mainly in C70 films, but also sporadically in the C60 overlayers. A simple symmetry model, previously used to predict the rotation of hexagonal overlayers on hexagonal substrates...

  7. Identification of potential biomarkers from gene expression profiles in rat lungs intratracheally instilled with C(60) fullerenes.

    Science.gov (United States)

    Fujita, Katsuhide; Morimoto, Yasuo; Endoh, Shigehisa; Uchida, Kunio; Fukui, Hiroko; Ogami, Akira; Tanaka, Isamu; Horie, Masanori; Yoshida, Yasukazu; Iwahashi, Hitoshi; Nakanishi, Junko

    2010-01-01

    The use of C(60) fullerenes is expected to increase in various industrial fields. Little is known about the potential toxicological mechanism of action of water-soluble C(60) fullerenes. In our previous research, gene expression profiling of the rat lung was performed after whole-body inhalation exposure to C(60) fullerenes to gain insights into the molecular events. These DNA microarray-based data closely matched the pathological findings that C(60) fullerenes caused no serious adverse pulmonary effects under the inhalation exposure condition. Taking advantage of this, we attempted to characterize time-dependent changes in the gene expression profiles after intratracheal instillation with C(60) fullerenes at different dosages and to identify the candidate expressed genes as potential biomarkers. The hierarchical cluster analysis revealed that the up- or downregulation of genes after intratracheal instillation with 1.0 mg C(60) fullerene particles in rat lung tissue was significantly over-represented in the "response to stimulus" and "response to chemical stimulus" categories of biological processes and in the "extracellular space" category of the cellular component. These results were remarkable for 1 week after the instillation with C(60) fullerenes. In the lung tissues instilled with 1.0 mg C(60) fullerene particles, many representative genes involved in "inflammatory response," such as the Cxcl2, Cxcl6, Orm1, and Spp1 genes, and in "matrix metalloproteinase activity," such as the Mmp7 and Mmp12 genes, were upregulated for over 6 months. The expression levels of 89 and 21 genes were positively correlated with the C(60) fullerene dose at 1 week and 6 months after the instillation, respectively. Most of them were involved in "inflammatory response", and the Ccl17, Ctsk, Cxcl2, Cxcl6, Lcn6, Orm1, Rnase9, Slc26a4, Spp1, Mmp7, and Mmp12 genes were overlapped. Meanwhile, the expression levels of 16 and 4 genes were negatively correlated with the C(60) fullerene dose

  8. Interaction and Protection Mechanism between Li@C60 and Nucleic Acid Bases (NABs): Performance of PM6-DH2 on Noncovalent Interaction of NABs-Li@C60

    Science.gov (United States)

    Sun, Wenming; Bu, Yuxiang; Wang, Yixuan

    2011-01-01

    To discuss the protection mechanism of DNA from radiation as well as assess the performance of PM6-DH2 on noncovalent interactions, the interaction of four nucleic acid bases (NABs) such as adenine (A), cytosine (C), guanine (G), and thymine (T), with Li@C60 was extensively investigated with the-state-of-art theoretical methods describing non-covalent systems, like M06-2x, PBE-D, and PM6-DH2 methods. In the gas phase, the binding strength of NABs to Li@C60 from M06-2x decreases in the sequence, G>C>A>T. As dispersion was explicitly included, PBE-D relatively enhances the binding of A and T and corrects the sequence to, G>A>C~T. PM6-DH2 predicted similar binding energies to those from PBE-D within 0.5kcal/mol and the same binding sequence, suggesting that the PM6-DH2 method is promising for nano-scale systems. In the aqueous solution, binding of NABs-Li@C60 is considerably decreased, and the M06-2X and PM6-D methods yield a different sequence from the gas phase, G>A>T>C. The encapsulation of Li atom results in a lower IP for Li@C60 than those of NABs, and the dominant localization of single-occupied molecular orbital on Li@C60 moiety of the complexes NABs-Li@C60 further indicates that an electron would be ejected from Li@C60 upon radiation and Li@C60 is therefore able to protect DNA bases from radiation. In addition, it was revealed that Li prefers coordination with the hexagonal ring at Li@C60, which clarifies the existing controversy in this respect. Finally, Yang’s reduced density gradient approach clearly shows that the weak and strong noncovalent interaction regions in the complexes, NABs-Li@C60 and (NABs-Li@C60)+. PMID:22170247

  9. Interaction of C60 fullerene complexed to doxorubicin with model bilipid membranes and its uptake by HeLa cells.

    Science.gov (United States)

    Prylutskyy, Yu; Bychko, A; Sokolova, V; Prylutska, S; Evstigneev, M; Rybalchenko, V; Epple, M; Scharff, P

    2016-02-01

    With an aim to elucidate the effects of C60 fullerene complexed with antibiotic doxorubicin (Dox) on model bilipid membranes (BLM), the investigation of the electrical properties of BLM under the action of Dox and C60 fullerene, and of their complex, C60+Dox,was performed. The complex as well as its components exert a clearly detectable influence on BLM, which is concentration-dependent and also depends on phospholipid composition. The mechanism of this effect originates either from intermolecular interaction of the drug with fatty-acid residues of phospholipids, or from membranotropic effects of the drug-induced lipid peroxidation, or from the sum of these two effects. By fluorescence microscopy the entering of C60 + Dox complex into HeLa cells was directly shown.

  10. Application of the tight-binding method to the elastic modulus of C60 and carbon nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Cai, J.; Bie, R.F.; Tan, X.M.; Lu, C

    2004-02-15

    The bulk modulus of C60, Young's modulus of carbon nanotube, and the corresponding bond length are calculated by the tight binding method (M.J. Mehl and D.A. Papaconstantopoulos, Phys. Rev. B 54 (1996) 4519). The calculated bond lengths of C60 and the nanotube are in good agreement with experiments or first principle calculations. The calculated Young's modulus of the nanotube is found to be equal to 0.95 TPa, the bulk modulus of C60 is 0.86 TPa. These results also fall within the range of experimental data. In addition, the bulk modulus formula of C60 and Young's modulus of nanotubes are discussed further.

  11. Fullerene C60 functionalized γ-Fe2O3 magnetic nanoparticle: Synthesis, characterization, and biomedical applications.

    Science.gov (United States)

    Kılınç, Ersin

    2016-01-01

    Hybrid magnetic nanoparticles composed from C60 fullerene and γ-Fe2O3 were synthesized by hydrothermal method. XRD, FT-IR, VSM, SEM, and HR-TEM were employed for characterizations. The magnetic saturation value of C60-γ-Fe2O3 magnetic nanoparticles was 66.5 emu g(-1). Concentration of Fe in nanoparticles as determined by ICP-OES was 40.7% Fe. Particle size of C60-γ-Fe2O3 magnetic nanoparticles was smaller than 10 nm. Maximum adsorption capacity of C60-γ-Fe2O3 for flurbiprofen, a non-steroidal anti-inflammatory drug, was calculated from Langmuir isotherm as 142.9 mg g(-1).

  12. Secondary-Rim γ-Cyclodextrin Functionalization to Conjugate with C60 : Improved Efficacy as a Photosensitizer.

    Science.gov (United States)

    Zhu, Xiaolei; Quaranta, Annamaria; Bensasson, René V; Sollogoub, Matthieu; Zhang, Yongmin

    2017-07-18

    DIBAL-H-mediated demethylation provides a novel method to access secondary-rim functionalized γ-cyclodextrin. 2A ,3B -Dihydroxyl-per-O-methylated-γ-cyclodextrin has been obtained, whose conjugation with C60 allows access to the most water-soluble C60 conjugate described so far. The water solubility of 0.12 m (550 mg mL-1 ) is 150 times higher than that of the native γ-CD/C60 complex. Its singlet oxygen (1 O2 ) quantum yield is 0.39, an increase of one to two orders of magnitude compared to that of α(β)CD-C60 conjugates. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Structural insight into the binding of C60-derivatives with enoyl-pyruvate transferase from Helicobacter pylori.

    Science.gov (United States)

    Teimouri, Mohammad; Junaid, Muhammad; Khan, Abbas; Zhang, Houjin

    2017-01-01

    Helicobacter pylori (H. pylori) is a human pathogen associated with acute gastritis and peptic ulcer. The MurA enzyme is an important drug target for the identification of ligands with improved efficacy and acceptable pharmaco-kinetic properties. We developed a homology model of H. Pylori MurA followed by refinement and molecular dynamics (MD) simulations. A total of 16 C60-derivatives were docked and its docking score were compared. Some of the known inhibitors were also similarly characterized and compared. Results show that five out of the sixteen C60-derivatives have good binding score. The MMPBSA analysis for the top five C60- derivatives shows good binding energy. This study reports the interaction patterns of selected C60 derivatives and MurA enzyme towards fullerene-based drug discovery.

  14. Interfacial electronic structure of C60/ZnPc/AZO on photoemission spectroscopy for organic photovoltaic applications

    Science.gov (United States)

    Heo, Nari; Kim, Yoonsu; Jung, Yunwoo; Cheon, Suyoung; Cho, Soohaeng; Cho, Sang Wan; Park, Soohyung; Yi, Yeonjin; Smith, Kevin E.

    2016-10-01

    The interfacial electronic structure of a bilayer of fullerene (C60) and zinc phthalocyanine (ZnPc) grown on aluminum-doped zinc oxide (AZO) substrates has been evaluated by X-ray and ultraviolet photoemission spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the ZnPc layer and the lowest unoccupied molecular orbital (LUMO) level of the C60 layer (EDHOMO - EALUMO) was determined and compared to that grown on an indium tin oxide (ITO) substrate. The EDHOMO - EALUMO value of the heterojunction on AZO was 1.4 eV, while that on ITO was 1.1 eV. This result is discussed in terms of the differences of the work function and resistivity of each transparent conductive oxide. We also obtained complete energy level diagrams of C60/ZnPc/AZO and C60/ZnPc/ITO.

  15. Synthesis of C60(O)3: an open-cage fullerene with a ketolactone moiety on the orifice.

    Science.gov (United States)

    Xin, Nana; Yang, Xiaobing; Zhou, Zishuo; Zhang, Jianxin; Zhang, Showxin; Gan, Liangbing

    2013-02-01

    Four isomers are currently known for the trioxygenated fullerene derivative C(60)(O)(3), three regioisomers with all of the oxygen addends as epoxy groups and the unstable ozonide isomer with a 1,2,3-trioxlane ring. Here we report the synthesis of an open-cage isomer for C(60)(O)(3) with a ketolactone moiety embedded into the fullerene skeleton through a three-step procedure mediated by fullerene peroxide chemistry. Two fullerene skeleton carbon-carbon bonds are cleaved in the process. The open-cage derivative C(60)(O)(3) can be converted back to C(60) through deoxygenation with PPh(3). Single crystal X-ray structure confirmed the open-cage structure.

  16. Near-Infrared Photoelectrochemical Conversion via Photoinduced Charge Separation in Supramolecular Complexes of Anionic Phthalocyanines with Li(+)@C60.

    Science.gov (United States)

    Kawashima, Yuki; Ohkubo, Kei; Blas-Ferrando, Vicente Manuel; Sakai, Hayato; Font-Sanchis, Enrique; Ortíz, Javier; Fernández-Lázaro, Fernando; Hasobe, Taku; Sastre-Santos, Ángela; Fukuzumi, Shunichi

    2015-06-18

    Two phthalocyanines possessing carboxylate groups ((TBA)4H2Pc·1 and (TBA)4H2Pc·2) form 1:2 supramolecular complexes with lithium cation-encapsulated C60 (Li(+)@C60) [H2Pc·1(4-)/(Li(+)@C60)2 and H2Pc·2(4-)/(Li(+)@C60)2] in a polar mixed solvent. From the UV-vis spectral changes, the binding constants (K) were estimated as ca. 10(12) M(-2). Upon the photoexcitation of constructed supramolecular complexes, photoinduced electron transfer occurred to form the charge-separated (CS) state. The lifetime of the CS state was determined to be 1.2 ms for H2Pc·2(4-)/(Li(+)@C60)2, which is the longest CS lifetime among the porphyrinoid/fullerene supramolecular complexes. H2Pc·1(4-)/(Li(+)@C60)2 also afforded the long-lived CS state of 1.0 ms. The spin state of the long-lived CS states was determined to be a triplet, as indicated by the EPR signal at g = 4. The reorganization energy (λ) and the electronic coupling term were determined to be λ = 1.70 eV, V = 0.15 cm(-1) from the temperature dependence of the rate constant for the charge recombination of the CS state of H2Pc·1(4-)/(Li(+)@C60)2. The energy of the CS state (0.49 eV) is much smaller than the reorganization energy, indicating that the back-electron-transfer process is located in the Marcus normal region. The small electronic coupling term results from the spin-forbidden back electron transfer due to the triplet CS state. Supramolecular complexes of anionic zinc phthalocyanines with Li(+)@C60 were also prepared and investigated. The ZnPc·4(4-)/Li(+)@C60 supramolecular nanoclusters were assembled on the optically transparent electrode (OTE) of nanostructured SnO2 (OTE/SnO2) to construct the dye-sensitized solar cell. The IPCE (incident photon-to-photocurrent efficiency) values of OTE/SnO2/(ZnPc·4(4-)/Li(+)@C60)n were much higher than the sum of the two IPCE values of the individual systems OTE/SnO2/(Li(+)@C60)n and OTE/SnO2/(ZnPc·4(4-))n, covering the near-infrared region.

  17. Application of C60 Fullerene-Doxorubicin Complex for Tumor Cell Treatment In Vitro and In Vivo.

    Science.gov (United States)

    Panchuk, R R; Prylutska, S V; Chumakl, V V; Skorokhyd, N R; Lehka, L V; Evstigneev, M P; Prylutskyy, Yu I; Berger, W; Heffeter, P; Scharff, P; Ritter, U; Stoika, R S

    2015-07-01

    Development of nanocarriers for effective drug delivery to molecular targets in tumor cells is a real problem in modern pharmaceutical chemistry. In the present work we used pristine C60 fullerene as a platform for delivery of anticancer drug doxorubicin (Dox) to its biological targets. The formation of a complex of C60 fullerene with Dox (C60 + Dox) is described and physico-chemical characteristics of such complex are presented. It was found that Dox conjugation with C60 fullerene leads to 1.5-2-fold increase in Dox toxicity towards various human tumor cell lines, compared with such effect when the drug is used alone. Cytotoxic activity of C60 + Dox complex is accompanied by an increased level of cell produced hydrogen peroxide at early time point (3 h) after its addition to cultured cells. At the same time, cellular production of superoxide radicals does not change in comparison with the effect of Dox alone. Cytomorphological studies have demonstrated that C60 + Dox complexes kill tumor cells by apoptosis induction. The results of in vivo experiments using Lewis lung carcinoma in mice confirmed the enhancement of the Dox toxicity towards tumor cells after drug complexation with C60 fullerene. The effect of such complex towards tumor-bearing mice was even more pronounced than that in the in vitro experiment with targeting human tumor cells. The tumor volume decreased by 2.5 times compared with the control, and an average life span of treated animals increased by 63% compared with control. The obtained results suggest a great perspective of application of C60 + Dox complexes for chemotherapy of malignant tumors.

  18. Fullerene (C60)-based tumor-targeting nanoparticles with "off-on" state for enhanced treatment of cancer.

    Science.gov (United States)

    Shi, Jinjin; Wang, Binghua; Wang, Lei; Lu, Tingting; Fu, Yu; Zhang, Hongling; Zhang, Zhenzhong

    2016-08-10

    The traditional drug delivery systems always suffer from the unexpected drug release during circulation and the sluggish release of drug in target site. To address the problem, an "off-on" type drug delivery system with precise control was developed in this study. Doxorubicin (DOX) was covalently conjugated to fullerene (C60) nanoaggregates via a reactive oxygen species (ROS)-sensitive thioketal linker (C60-DOX NPs), and then the hydrophilic shell (Distearoyl-sn-glycero-3-phosphoethanolamine-PEG-CNGRCK2HK3HK11, DSPE-PEG-NGR) was attached to the outer surface of C60-DOX, giving it (C60-DOX-NGR NP) excellent stability in physiological solutions and active tumor-targeting capacity. C60-DOX-NGR NPs were able to entrap DOX efficiently even at acidic environment (pH5.5) when they were "off" state. In sharp contrast, when the NPs were "on" state, a large number of ROS were generated by C60, leading to the breaking of ROS-sensitive linker, thereby enabling the burst release of DOX. The "off" or "on" state of C60-DOX-NGR NPs could be precisely remote-controlled by a 532nm laser (at a low power density) with a high spatial/temporal resolution. In the in vivo and in vitro studies, the C60-based drug delivery system with "off-on" state exhibited a high antitumor efficacy and a low toxicity to normal tissues due to its tumor-targeting ability, remote-controlled drug release property and combined therapeutic effect (photodynamic therapy combined with chemotherapy). Copyright © 2016 Elsevier B.V. All rights reserved.

  19. C60 FULLERENE EFFECT ON THE DYNAMICS OF FATIGUE PROCESSES IN RAT SOLEUS MUSCLE AFTER ISCHEMIA-REPERFUSION

    Directory of Open Access Journals (Sweden)

    D. M. Nozdrenko

    2014-06-01

    Full Text Available Effect of pristine C60 fullerene aqueous colloid solution (C60FAS; 1 mg/kg dose on the dynamics of fatigue processes in rat soleus muscle after ischemia-reperfusion injury using the tensiometric method was studied. Experiments were conducted during the first 5 h and for 5 days after ischemia. The changes in maximal strength of muscle contraction and its level of generation between the beginning and end of stimulated irritation after intravenous and intramuscular administration of C60FAS unmodified fullerene aqueous colloid solution were analyzed. The pronounced protective effect of this drug on the dynamics of skeletal muscle contraction was first determined. Protective effect of C60FAS unmodified fullerene aqueous colloid solution relative to changes in the levels of muscle contraction strength generation between the beginning and end of stimulated irritation was 15% in the first 5 h after ischemia and increased to 92% on the 5th day of the experiment. In such a case, the intravenous therapeutic administration of C60 fullerene aqueous colloid solution was the most optimal: the protective effect was 67% versus 49% under intramuscular administration. Thus, the development of biomedical nanotechnology with the application of pristine C60 unmodified fullerene as a strong antioxidant opens up new possibilities in prevention and treatment of ischemic injury in the skeletal muscles.

  20. Electronic excitation induced modifications of structural, electrical and optical properties of Cu-C60 nanocomposite thin films

    Science.gov (United States)

    Inani, H.; Singhal, R.; Sharma, P.; Vishnoi, R.; Ojha, S.; Chand, S.; Sharma, G. D.

    2017-09-01

    High energy ion irradiation significantly affects the size and shape of nanoparticles in composites. Low concentration metal fraction embedded in fullerene matrix in form of nanocomposites was synthesized by thermal co-evaporation method. Swift heavy ion irradiation was performed with 120 MeV Au ion beam on Cu-C60 nanocomposites at different fluences 1 × 1012, 3 × 1012, 6 × 1012, 1 × 1013 and 3 × 1013 ions/cm2. Absorption spectra demonstrated that absorption intensity of nanocomposite thin film was increased whereas absorption modes of fullerene C60 were diminished with fluence. Rutherford backscattering spectroscopy was also performed to estimate the thickness of the film and atomic metal fraction in matrix and found to be 45 nm and 3%, respectively. Transmission electron microscopy was performed for structural and particle size evaluation of Cu nanoparticles (NPs) in fullerene C60 matrix. A growth of Cu nanoparticles is observed at a fluence of 3 × 1013 ions/cm2 with a bi-modal distribution in fullerene C60. Structural evolution of fullerene C60 matrix with increasing fluence of 120 MeV Au ion beam is studied by Raman spectroscopy which shows the amorphization of matrix (fullerene C60) at lower fluence. The growth of Cu nanoparticles is explained using the phenomena of Ostwald ripening.

  1. Small Al and Ga clusters trapped inside the Bucky-ball (C60) — A DFT study

    Science.gov (United States)

    Dhiman, Shobhna; Kumar, Ranjan; Dharamvir, Keya

    2017-05-01

    In the present paper, we have done a systematic study of structural and electronic properties of endohedrally doped C60 with Al and Ga atoms using density functional theory (DFT) with the help of Spanish initiative for electronic simulation with thousands of atoms (SIESTA) package in the generalized gradient approximation (GGA). The parameters calculated are binding energy/dopant atom, vertical ionization potential (VIP), vertical electron affinity (VEA), HOMO-LUMO gap and charge transfer. The stabilized ground state structures of Aln@C60 (n = 1-10) and Gan@C60 (n = 1-10) show that a maximum of nine Al or Ga atoms can be encapsulated in C60 without distorting the cage significantly. Mulliken charge analysis shows an electron transfer from the metal dopant to the cage surface, except for Aln (n = 7-10). The endohedral metal clusters adopt a more compact shape when inside C60, compared to its free-state configuration and its symmetry. The study of HOMO-LUMO gap reveals that the gap decreases with the increase in number of dopant atoms inside C60.

  2. β-Cyclodextrin functionalized carbon quantum dots as sensors for determination of water-soluble C60 fullerenes in water.

    Science.gov (United States)

    Cayuela, Angelina; Laura Soriano, M; Valcárcel, Miguel

    2016-04-25

    A selective photoluminescence method based on Carbon Quantum Dots (CQDs) functionalized with carboxymethyl-β-cyclodextrin for the direct determination of water-soluble C60 fullerene has been developed. CQDs were synthesized using a top-down methodology from multiwall carbon nanotubes (MWCNTs) and further functionalized with N-Boc-ethylenediamine to confer monoprotected amine groups onto their surface. Once amine-functionalized CQDs were obtained after deprotection, an amidation reaction with carboxymethyl-β-cyclodextrin cavitands was achieved and the obtained fluorescent β-cyclodextrin functionalized Carbon Quantum Dots (cd-CQDs) were investigated for the inclusion complexation of water-soluble C60. Quenching of their fluorescence was observed owing to the non-covalent self-assembly of cd-CQDs and C60, making possible the quantification of C60. A method to determine water-soluble C60 is then proposed with detection and quantification limits of 0.525 and 1.751 μg mL(-1), respectively. The method was validated by determining soluble C60 fullerene in spiked river water. One added value of the paper is the fact that it can be ascribed to the "Third Way in Analytical Nanoscience and Nanotechnology".

  3. Geometrical structure and interface dependence of bias stress induced threshold voltage shift in C60-based OFETs.

    Science.gov (United States)

    Ahmed, Rizwan; Kadashchuk, Andrey; Simbrunner, Clemens; Schwabegger, Günther; Baig, Muhammad Aslam; Sitter, Helmut

    2014-09-10

    The influence of the nature of interface between organic semiconductor and gate dielectric on bias stress electrical stability of n-type C60-based organic field effect transistors (OFETs) was studied. The bias stress induced threshold voltage (Vth) shift was found to depend critically on the OFET device structure: the direction of V(th) shift in top-gate OFETs was opposite to that in bottom-gate OFETs, while the use of the dual-gate OFET structure resulted in just very small variations in V(th). The opposite direction of Vth shift is attributed to the different nature of interfaces between C60 semiconductor and Parylene dielectric in these devices. The V(th) shift to more positive voltages upon bias stress in bottom-gate C60-OFET was similar to that observed for other n-type semiconductors and rationalized by electron trapping in the dielectric or at the gate dielectric/C60 interface. The opposite direction of Vth shift in top-gate C60-OFETs is attributed to free radical species created in the course of Parylene deposition on the surface of C60 during device fabrication, which produce plenty of hole traps. It was also realized that the dual-gate OFETs gives stable characteristics, which are immune to bias stress effects.

  4. Activation Effect of Fullerene C60 on the Carbon Dioxide Absorption Performance of Amine-Rich Polypropylenimine Dendrimers.

    Science.gov (United States)

    Andreoli, Enrico; Barron, Andrew R

    2015-08-24

    Converting amine-rich compounds into highly effective carbon dioxide (CO2 ) sorbents requires a better understanding and control of their properties. The reaction of fullerene C60 with polyethyleneimine converts the polymer into a high-performance CO2 sorbent. In this study, experimental evidence is reported for the activation effect of C60 on the amine moieties of the polymer. To do so, polypropylenimine (PPI) dendrimers that allowed for a systematic comparison of molecular composition and CO2 absorption were used. The addition of C60 to PPI to form PPI-C60 results in a reduction of the energy barrier of CO2 absorption, but also in a parallel decrease in the frequency of successful collisions between CO2 and PPI-C60 due to a possible disruption of the hydrogen-bonding network of amino groups and bound water in PPI. This finding supports the existence of a non-affinity "repulsive" effect between hydrophobic C60 and hydrophilic amines that forces them to be actively exposed to CO2. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Impact of MoO3 interlayer on the energy level alignment of pentacene-C60 heterostructure.

    Science.gov (United States)

    Zou, Ye; Mao, Hongying; Meng, Qing; Zhu, Daoben

    2016-02-28

    Using in situ ultraviolet photoelectron spectroscopy, the electronic structure evolutions at the interface between pentacene and fullerene (C60), a classical organic donor-acceptor heterostructure in organic electronic devices, on indium-tin oxide (ITO) and MoO3 modified ITO substrates have been investigated. The insertion of a thin layer MoO3 has a significant impact on the interfacial energy level alignment of pentacene-C60 heterostructure. For the deposition of C60 on pentacene, the energy difference between the highest occupied molecular orbital of donor and the lowest unoccupied molecular orbital of acceptor (HOMO(D)-LUMO(A)) offset of C60/pentacene heterostructure increased from 0.86 eV to 1.54 eV after the insertion of a thin layer MoO3 on ITO. In the inverted heterostructrure where pentacene was deposited on C60, the HOMO(D)-LUMO(A) offset of pentacene/C60 heterostructure increased from 1.32 to 2.20 eV after MoO3 modification on ITO. The significant difference of HOMO(D)-LUMO(A) offset shows the feasibility to optimize organic electronic device performance through interfacial engineering approaches, such as the insertion of a thin layer high work function MoO3 films.

  6. Evidence that polyhydroxylated C60 fullerenes (fullerenols) amplify the effect of lipopolysaccharides to induce rapid leukocyte infiltration in vivo.

    Science.gov (United States)

    Gonçalves, D M; Girard, D

    2013-12-16

    Fullerenols C60(OH) have therapeutic potential, but there is debate regarding their toxicity. Here, we tested the hypothesis that C60(OH)n possesses a pro-inflammatory effect in vivo. Kinetic and dose-dependent experiments performed with the murine air pouch model of acute inflammation revealed that, unlike TiO2 used as a positive control in this model, C60(OH)n NPs were not pro-inflammatory in CD-1, C57BL/6, and BALB/c mice. However, after 3 h of treatment, C60(OH)n NPs were found to amplify the effect of lipopolysaccharides (LPS) causing a rapid leukocyte influx in which the major cells observed are neutrophils. The use of an antibody array assay to detect different analytes simultaneously indicates that the amplification effect is, at least partially, explained by an increased local production of several cytokines/chemokines in the exudates, including the pro-inflammatory cytokine IL-6. Using an ELISA to quantify the amount of IL-6 produced into air pouch exudates, we demonstrated that C60(OH)n increases the LPS-induced local production of this cytokine. Therefore, although C60(OH)n NPs alone do not exert proinflammatory activity under certain conditions, they can act in concert with other agents to cause inflammation, a situation that is likely to occur in vivo.

  7. Influence of fullerene (C60) on soil bacterial communities: aqueous aggregate size and solvent co-introduction effects

    Science.gov (United States)

    Tong, Zhong-Hua; Bischoff, Marianne; Nies, Loring F.; Carroll, Natalie J.; Applegate, Bruce; Turco, Ronald F.

    2016-06-01

    Fullerene C60 nanoparticles are being used in broad range of applications. It is important to assess their potential impacts in the environment. We evaluated the effects of C60 introduced as aqueous suspensions of nC60 aggregates of different particle size or via organic solvents on soils with different organic matter contents in this study. Impacts of the application were evaluated by measuring total microbial biomass, metabolic activity and bacterial community structure. Results show that nC60 aggregates, introduced as an aqueous suspension, had size-dependent effects on soil bacterial community composition in the low organic matter system, but induced minimal change in the microbial biomass and metabolic activity in soils with both high and low organic matter contents. Fullerene C60, co-introduced via an organic solvent, did not influence the response of soil microbes to the organic solvents. Our results suggest that nC60 aggregates of smaller size may have negative impact on soil biota and soil organic matter may play a key role in modulating the environmental effect of nanomaterials.

  8. Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli.

    Science.gov (United States)

    Cook, Sean M; Aker, Winfred G; Rasulev, Bakhtiyor F; Hwang, Huey-Min; Leszczynski, Jerzy; Jenkins, Jessica J; Shockley, Vincent

    2010-04-15

    Assessment of C(60) nanotoxicity requires a variety of strategies for dispersing it into biological systems. Our objective was to determine organic solvent/surfactant combinations suitable for this purpose. We used Escherichia coli (ATCC# 25254) to determine the cytotoxicity of C(60) in solvents at concentrations up to 100 ppm. In this preliminary study we hypothesized that C(60) toxicity is directly correlated with its degree of dispersion in solution and that more solubilizing solvents induce higher toxicity. Test solvent concentration (1%) and Tween 80 (0.04%) were based on E. coli viability assay. Sonication was used to further enhance C(60) dispersal. The end-point response was measured with viability (in terms of LC(50)) and general metabolic activity (in terms of IC(50)) of E. coli cultures after exposure. The ultimate goal was to select safe dispersing media and enrich the database of C(60) nanotoxicity for NanoQuantitative-Structure-Activity-Relationship (NanoQSAR) applications. LC(50) range was 30 ppm to >400 ppm. IC(50) followed the trend. Among the six solvent combinations, DMSO combined with Tween 80 was the optimum combination for defining a dose-response relationship for assessing its toxicity to E. coli. However, N,N-dimethylformamide has the greatest potential to be a safe solvent for C(60) applications based upon its biocompatibility. Solvent solubility alone could not account for the cytotoxicity observed in this study. 2009 Elsevier B.V. All rights reserved.

  9. Direct observation of photocarrier electron dynamics in C60 films on graphite by time-resolved two-photon photoemission

    Science.gov (United States)

    Shibuta, Masahiro; Yamamoto, Kazuo; Ohta, Tsutomu; Nakaya, Masato; Eguchi, Toyoaki; Nakajima, Atsushi

    2016-01-01

    Time-resolved two-photon photoemission (TR-2PPE) spectroscopy is employed to probe the electronic states of a C60 fullerene film formed on highly oriented pyrolytic graphite (HOPG), acting as a model two-dimensional (2D) material for multi-layered graphene. Owing to the in-plane sp2-hybridized nature of the HOPG, the TR-2PPE spectra reveal the energetics and dynamics of photocarriers in the C60 film: after hot excitons are nascently formed in C60 via intramolecular excitation by a pump photon, they dissociate into photocarriers of free electrons and the corresponding holes, and the electrons are subsequently detected by a probe photon as photoelectrons. The decay rate of photocarriers from the C60 film into the HOPG is evaluated to be 1.31 × 1012 s−1, suggesting a weak van der Waals interaction at the interface, where the photocarriers tentatively occupy the lowest unoccupied molecular orbital (LUMO) of C60. The photocarrier electron dynamics following the hot exciton dissociation in the organic thin films has not been realized for any metallic substrates exhibiting strong interactions with the overlayer. Furthermore, the thickness dependence of the electron lifetime in the LUMO reveals that the electron hopping rate in C60 layers is 3.3 ± 1.2 × 1013 s−1. PMID:27775005

  10. Immunostimulatory properties and enhanced TNF- α mediated cellular immunity for tumor therapy by C60(OH)20 nanoparticles

    Science.gov (United States)

    Liu, Ying; Jiao, Fang; Qiu, Yang; Li, Wei; Qu, Ying; Tian, Chixia; Li, Yufeng; Bai, Ru; Lao, Fang; Zhao, Yuliang; Chai, Zhifang; Chen, Chunying

    2009-10-01

    Publications concerning the mechanism of biological activity, especially the immunological mechanism of C60(OH)20 nanoparticles, are relatively limited. However, the structure and characteristics of this carbon allotrope have been widely investigated. In this paper, we have demonstrated that water-soluble C60(OH)20 nanoparticles have an efficient anti-tumor activity in vivo, and show specific immunomodulatory effects to the immune cells, such as T cells and macrophages, both in vivo and in vitro. For example, C60(OH)20 nanoparticles can increase the production of T-helper cell type 1 (Th1) cytokines (IL-2, IFN- γ and TNF-α), and decrease the production of Th2 cytokines (IL-4, IL-5 and IL-6) in serum samples. On the other hand, C60(OH)20 nanoparticles show almost no adverse effect to the viability of immune cells in vitro but stimulate the immune cells to release more cytokines, in particular TNF- α, which plays a key role in the cellular immune process to help eliminate abnormal cells. TNF- α production increased almost three-fold in treated T lymphocytes and macrophages. Accordingly, we conclude that C60(OH)20 nanoparticles have an efficient anti-tumor activity and this effect is associated with an increased CD4+/CD8+ lymphocyte ratio and the enhancement of TNF- α production. The data suggest that C60(OH)20 nanoparticles can improve the immune response to help to scavenge and kill tumor cells.

  11. Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors

    Science.gov (United States)

    Turabekova, M.; Rasulev, B.; Theodore, M.; Jackman, J.; Leszczynska, D.; Leszczynski, J.

    2014-03-01

    Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke substantial inflammation in alveolar and bronchial epithelial cells, epidermal keratinocytes, cultured monocyte-macrophage cells, etc. We suggest a hypothetical model providing the potential mechanistic explanation for immune and inflammatory responses observed upon exposure to carbon nanoparticles. Specifically, we performed a theoretical study to analyze CNT and C60 fullerene interactions with the available X-ray structures of Toll-like receptors (TLRs) homo- and hetero-dimer extracellular domains. This assumption was based on the fact that similar to the known TLR ligands both CNTs and fullerenes induce, in cells, the secretion of certain inflammatory protein mediators, such as interleukins and chemokines. These proteins are observed within inflammation downstream processes resulted from the ligand molecule dependent inhibition or activation of TLR-induced signal transduction. Our computational studies have shown that the internal hydrophobic pockets of some TLRs might be capable of binding small-sized carbon nanostructures (5,5 armchair SWCNTs containing 11 carbon atom layers and C60 fullerene). High binding scores and minor structural alterations induced in TLR ectodomains upon binding C60 and CNTs further supported our hypothesis. Additionally, the proposed hypothesis is strengthened by the indirect experimental findings indicating that CNTs and fullerenes induce an excessive expression of specific cytokines and chemokines (i.e. IL-8 and MCP1).Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke

  12. Dermal and ocular irritation and skin sensitization studies of fullerene C60 nanoparticles.

    Science.gov (United States)

    Ema, Makoto; Matsuda, Akitaka; Kobayashi, Norihiro; Naya, Masato; Nakanishi, Junko

    2013-06-01

    Widespread production and use of nanomaterials have caused the release of increasing amounts of nanomaterials into the environment. The introduction of novel materials into industry requires safety evaluations as well as an understanding of the impact of the nanomaterials on human health, because the unique properties and size of nanomaterials may also result in unique health risks. Skin and eyes have the highest risk of exposure to nanomaterials, because deposition to the superficial organs has the potential to be a major route of exposure during the manufacturing, use, and disposal of nanomaterials. However, information on the dermal and eye irritation and sensitization of fullerene C(60) nanoparticles is still lacking. This study was performed to examine the potential irritating and sensitizing effects of fullerenes on the skin and eyes. The dermal and eye irritation study was performed using rabbits according to the Organisation for Economic Co-operation and Development (OECD) Guidelines 404 and 405, respectively. The skin sensitization study was carried out in accordance to the OECD Guideline 406 using guinea pigs. The concentrations of the fullerenes in the test substances were the maximum allowable for administration. Fullerenes were applied at 50 mg in dermal irritation, 40 mg in skin sensitization, and 100 mg in eye irritation studies. No dermal responses, including erythema/eschar or edema, were found in rabbits treated with fullerenes. No rabbits exhibited corneal opacity, abnormality of the iris, or chemosis eye at any time point after the application of fullerenes. Fullerenes caused conjunctival redness and blood vessel hyperemia at 1 h, but not at 24 h. No erythema or edema was observed after the challenge with fullerenes in the fullerene-treated guinea pigs. Reversible minimal potential for acute irritation of the eyes was induced by fullerenes, but neither irritation nor sensitization was caused on the skin. Although the present study provided

  13. Clinical evaluation of fullerene-C60 dissolved in squalane for anti-wrinkle cosmetics.

    Science.gov (United States)

    Kato, Shinya; Taira, Hikaru; Aoshima, Hisae; Saitoh, Yasukazu; Miwa, Nobuhiko

    2010-10-01

    Highly purified and organic solvent-free fullerene-C60 was dissolved, at nearly saturated concentration of 278 ppm, in squalane prepared from olive oil, which is designated as LipoFullerene (LF-SQ) and was examined for usage as a cosmetic ingredient with antioxidant ability. The aim of this study was to assess the anti-wrinkle formation efficacy of LF-SQ in subjects. A total of 23 Japanese women (group I: age 38.9 +/- 3.8, n = 11, group II; age 39.4 +/- 4.3, n = 12) were enrolled in an 8-week trial of LF-SQ blended cream in a randomized, matched pair double-blind study. The LF-SQ cream was applied twice daily on the right or left half of the face, and squalane blended cream (without fullerene-C60) was applied as the placebo on another half of the face. As clinical evaluations of wrinkle grades, visual observation and photographs, and silicone replicas of both crow's feet areas were taken at baseline (0 week) and at 4th and 8th weeks. Skin replicas were analyzed using an optical profilometry technique. The wrinkle and skin-surface roughness features were calculated and statistically analyzed. Subsequently, trans-epidermal water loss (TEWL), moisture levels of the stratum corneum, and visco-elasticity (suppleness: RO and elasticity: R7) were measured on cheeks by instrumental analysis. LF-SQ cream enhanced the skin moisture and the anti-wrinkle formation. LF-SQ cream that was applied on a face twice daily was not effective at 4th week, but significantly more effective than the placebo at 8th week (p < 0.05) without severe side effects. The roughness-area ratio showed significant improvement (p < 0.05) at 8th week with LF-SQ cream as compared to 0 week with LF-SQ cream, but no significant difference was detected between LF-SQ cream and the placebo. We suggest that LF-SQ could be used as an active ingredient for wrinkle-care cosmetics.

  14. The geometric theory of defects description for C60 fullerenes in a rotating frame

    Science.gov (United States)

    Garcia, Gabriel Q.; Cavalcante, Everton; de M. Carvalho, Alexandre M.; Furtado, Claudio

    2017-04-01

    In this paper we investigate a rotating fullerene molecule. We use a geometric theory to describe the fullerene as a two-dimensional spherical space in a rotating frame with topological defects submitted to a non-Abelian gauge field. We write an effective metric describing the fullerene molecule in a rotating frame. We solve the massless Dirac equation in this model and obtain exactly the eigenvalues and eigenfunction of the Hamiltonian. The fullerene molecule is placed in the presence of an Aharanov-Bohm flux and the Hamiltonian for this case is solved exactly. Also, we obtain the analogue of the Aharonov-Carmi phase for this system in a rotating frame and find that the energy depends on the parameters characterizing the disclination, the non-Abelian gauge field and the angular velocity of the molecule. The influence of the rotation on the energy spectrum, eigenvalues, eigenvectors and geometric phase is discussed.

  15. Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors.

    Science.gov (United States)

    Turabekova, M; Rasulev, B; Theodore, M; Jackman, J; Leszczynska, D; Leszczynski, J

    2014-04-07

    Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke substantial inflammation in alveolar and bronchial epithelial cells, epidermal keratinocytes, cultured monocyte-macrophage cells, etc. We suggest a hypothetical model providing the potential mechanistic explanation for immune and inflammatory responses observed upon exposure to carbon nanoparticles. Specifically, we performed a theoretical study to analyze CNT and C60 fullerene interactions with the available X-ray structures of Toll-like receptors (TLRs) homo- and hetero-dimer extracellular domains. This assumption was based on the fact that similar to the known TLR ligands both CNTs and fullerenes induce, in cells, the secretion of certain inflammatory protein mediators, such as interleukins and chemokines. These proteins are observed within inflammation downstream processes resulted from the ligand molecule dependent inhibition or activation of TLR-induced signal transduction. Our computational studies have shown that the internal hydrophobic pockets of some TLRs might be capable of binding small-sized carbon nanostructures (5,5 armchair SWCNTs containing 11 carbon atom layers and C60 fullerene). High binding scores and minor structural alterations induced in TLR ectodomains upon binding C60 and CNTs further supported our hypothesis. Additionally, the proposed hypothesis is strengthened by the indirect experimental findings indicating that CNTs and fullerenes induce an excessive expression of specific cytokines and chemokines (i.e. IL-8 and MCP1).

  16. Effects of target polarization in electron elastic scattering off endohedral A @C60

    Science.gov (United States)

    Dolmatov, V. K.; Amusia, M. Ya.; Chernysheva, L. V.

    2017-01-01

    We have developed an efficient approximation to describe the low-energy electron elastic scattering off an endohedral fullerene A @CN . It accounts for polarization of A @CN by incoming electrons without reference to complicated details of the electronic structure of CN itself. The developed approach has permitted us to unravel spectacular A @CN polarization effects in low-energy e-+A @CN elastic scattering, particularly the effects due to interelectron interaction between the electrons of both CN and A . We show that contribution of a single atom A remains unscreened by the multiatomic CN despite the fact that the projectile's wavelength is bigger than the size of the target. Inclusion of A and CN polarizability interference leads to violation of the previously predicted phase additivity rule. The partial scattering cross sections acquire prominent Ramsauer-type minima which, however, disappear in the total cross section. The study reveals notable trends in e-+A @CN elastic scattering versus the polarizability of an encapsulated atom. We also predict the existence of certain negative ions A @CN- . We chose Ne, Xe, and Ba as atoms A , and C60 as the endohedral CN, as the case study. The work focuses on a reasonable compromise between the qualitative and quantitative aspects of the problem in general rather than on carrying out detailed calculations for one particular system.

  17. Quantitative first-principles calculations of valence and core excitation spectra of solid C60

    Science.gov (United States)

    Fossard, F.; Hug, G.; Gilmore, K.; Kas, J. J.; Rehr, J. J.; Vila, F. D.; Shirley, E. L.

    2017-03-01

    We present calculated valence and C 1 s near-edge excitation spectra of solid C60 and experimental results measured with high-resolution electron energy-loss spectroscopy. The near-edge calculations are carried out using three different methods: solution of the Bethe-Salpeter equation (BSE) as implemented in the ocean suite (Obtaining Core Excitations with Ab Initio methods and the NIST BSE solver), the excited-electron core-hole approach, and the constrained-occupancy method using the Stockholm-Berlin core excitation code, StoBe. The three methods give similar results and are in good agreement with experiment, though the BSE results are the most accurate. The BSE formalism is also used to carry out valence level calculations using the NIST BSE solver. Theoretical results include self-energy corrections to the band gap and bandwidths, lifetime-damping effects, and Debye-Waller effects in the core excitation case. A comparison of spectral features to those observed experimentally illustrates the sensitivity of certain features to computational details, such as self-energy corrections to the band structure and core-hole screening.

  18. In Silico Study of Spacer Arm Length Influence on Drug Vectorization by Fullerene C60

    Directory of Open Access Journals (Sweden)

    Haifa Khemir

    2015-01-01

    Full Text Available This work studies theoretically the effect of spacer arm lengths on the characteristics of a fullerene C60-based nanovector. The spacer arm is constituted of a carbon chain including a variable number of methylene groups (n = 2–11. To improve the ability of the fullerene carriage, two arms are presented simultaneously through a malonyl bridge. Then the evolution of selected physicochemical parameters is monitored as a function of the spacer arm length and the angle between the two arms. We show here that while the studied characteristics are almost independent of the spacer arm length or vary monotonically with it, the dipole moment and its orientation vary periodically with the parity of the number of carbon atoms. This periodicity is related to both modules and orientations of dipole moments of the spacer arms. In the field of chemical synthesis, these results highlight the importance of theoretical calculations for the optimization of operating conditions. In the field of drug discovery, they show that theoretical calculations of the chemical properties of a drug candidate can help predict its in vivo behaviour, notably its bioavailability and biodistribution, which are known to be tightly dependent of its polarity.

  19. Resonances in low-energy electron elastic scattering from Fullerenes C60 through C92

    Science.gov (United States)

    Felfli, Zineb; Msezane, Alfred

    2017-04-01

    The electron affinity (EA) provides a stringent test of theory when the calculated and measured EAs are compared. A strong motivation for the fundamental investigations of low-energy electron elastic scattering from the selected fullerenes C60, C70, C74, C80, C82, C84 and C92 is the availability of high quality measured EAs. The Regge pole calculated electron elastic total cross sections for these fullerenes are found to be characterized generally by Ramsauer-Townsend (R-T) minima, shape resonances and dramatically sharp resonances manifesting stable negative ion formation. The extracted binding energies for the resultant anions agree excellently with the measured EAs of the fullerenes listed above, giving great credence to the Regge pole method and confirming that fullerenes behave like ``big atoms''. Common among all these fullerenes is the appearance of their ground state negative ions at their second R-T minima, similarly to the atomic Au case. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

  20. Femtosecond dynamics of correlated many-body states in C60 fullerenes

    Science.gov (United States)

    Usenko, Sergey; Schüler, Michael; Azima, Armin; Jakob, Markus; Lazzarino, Leslie L.; Pavlyukh, Yaroslav; Przystawik, Andreas; Drescher, Markus; Laarmann, Tim; Berakdar, Jamal

    2016-11-01

    Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated by many-body effects. We studied the structure and dynamics of laser-induced multi-electron excitations in isolated C60 by two-photon photoionization as a function of excitation wavelength using a tunable fs UV laser and developed a corresponding theoretical framework on the basis of ab initio calculations. The measured resonance line width gives direct information on the excited state lifetime. From the spectral deconvolution we derive a lower limit for purely electronic relaxation on the order of {τ }{el}={10}-3+5 fs. Energy dissipation towards nuclear degrees of freedom is studied with time-resolved techniques. The evaluation of the nonlinear autocorrelation trace gives a characteristic time constant of {τ }{vib}=400+/- 100 fs for the exponential decay. In line with the experiment, the observed transient dynamics is explained theoretically by nonadiabatic (vibronic) couplings involving the correlated electronic, the nuclear degrees of freedom (accounting for the Herzberg-Teller coupling), and their interplay.

  1. The Effect of Highly Hydroxylated Fullerenol C60(OH36 on Human Erythrocyte Membrane Organization

    Directory of Open Access Journals (Sweden)

    Jacek Grebowski

    2015-01-01

    Full Text Available The mechanism of the interaction of highly hydroxylated fullerenol C60(OH36 with erythrocyte membranes was studied by electron spin resonance spectroscopy (ESR of stearic acid derivatives labeled with a nitroxyl radical at C-12 or C-16 and with a nitroxyl derivative of maleimide covalently attached to sulfhydryl groups of membrane proteins. A significant increase in membrane fluidity in the hydrophobic region of the lipid bilayer was observed for 12-doxylstearic acid at fullerenol concentrations of 100 mg/L or 150 mg/L, while for 16-doxylstearic acid significant increase in fluidity was only observed at 150 mg/L. Fullerenol at 100 mg/L or 150 mg/L caused conformational changes in membrane proteins, expressed as an increase in the hw/hs parameter, when fullerenol was added before the maleimide spin label (MSL to the membrane suspension. The increase of the hw/hs parameter may be caused by changes in lipid-protein or protein-protein interactions which increase the mobility of the MSL label and as a result increase the membrane fluidity. Incubation of the membranes with the MSL before the addition of fullerenol blocked the available membrane protein –SH groups and minimized the interaction of fullerenol with them. This confirms that fullerenol interacts with erythrocyte membrane proteins via available protein –SH groups.

  2. Photoionization of positive and negative ions stuffed inside C60 fullerene

    Science.gov (United States)

    Amusia, Miron Ya.; Chernysheva, Larissa V.

    2009-05-01

    We performed calculations of photoionization cross-section and other parameters characterizing this process for endohedrals consisting of C60 and located at the center inside noble gas atom and adjacent positive and negative ions. We have considered outer p- and s- subshells for the groups (F^-, Ne, Na^+), (Cl^-, Ar, K^+) and outer p- , s- and d- subshells for the groups (Br^-, Kr, Rb^+) and (I^-, Xe, Cs^+). The possibility that the outer electron from the negative ion goes to the fullerenes shell was neglected. The fullerenes shell was described by the zero-thickness ``orange-type'' potential that was taken into account non-perturbatively, in the RPAE frame. In all considered cases, as it should be, the inclusion of the fullerenes shell transformed the smooth atomic photoionization cross-section (and other photoionization parameters) curves into strongly oscillating curves. There appeared a systematic difference between negative ions on the one hand and neutral atoms and particularly positive ions on the other. Namely, the negative ions presented much richer near threshold structure than their isoelectronic neighbors.

  3. Synthesis of mono-dispersed nano-scale fullerene (C60) crystals.

    Science.gov (United States)

    Bae, Eunjoo; Kwak, Byoung Kyu; Kim, Woo-Sik; Kim, Younghun; Choi, Kyunghee; Yil, Jongheop

    2011-04-01

    Fullerene (C60), which has a unique molecular structure, was used in the preparation of crystalline organic nano-crystals. Fullerene was dissolved in toluene and this fullerene solution was mixed with water drastically. During this process, fullerene transferred from toluene to water phase. The significantly different solubility of fullerene in a toluene/water solvent system played an important role in the self-assembly of single fullerene nano-crystals, as it is called drowning-out crystallization. In addition, pH of water was controlled to carry out the interfacial transference of fullerene. An optical spectrum analysis showed that the fullerene was transferred by a hydrolysis reaction from toluene to water, depending on the pH and toluene involved in the crystal structure. During the interfacial transference, the growth of nano-scale fullerene occurred at pH > 7. Importantly, fullerene nanocrystals were formed with a mono-dispersed square structure on a nano-scale (104 nm average size and 1.03 +/- 0.24 aspect ratio) at pH 10.

  4. Zero-charged catanionic lamellar liquid crystals doped with fullerene C60 for potential applications in tribology.

    Science.gov (United States)

    Chen, Mengjun; Liu, Baoyong; Wang, Xiaolin; Fu, Yanxu; Hao, Jingcheng; Li, Hongguang

    2017-09-20

    The formation of lamellar liquid crystals (LLCs) has been demonstrated in a few salt-free catanionic surfactant systems and their properties have been well documented. However, examples of their combination with other materials are relatively rare. Herein, a salt-free zero-charged catanionic surfactant with low chain melting temperature was prepared by mixing equimolar tetradecyltrimethylammonium oxide (TTAOH) and oleic acid (OA) in water, and its concentration-dependent aggregate transition was investigated. In the dilute region (cTTAO ≤ 5 wt%), fluorescence microscopy observations revealed the formation of vesicles (the Lαv phase). Further increasing cTTAO induced a transition from the Lαv phase to LLCs via a region where vesicles and lamellae coexist. With ordered hydrophobic domains, the LLCs can be used as hosts for the doping of fullerene C60 (refers to C60 hereafter) with the highest C60/TTAO weight ratio of 0.04. The doping of C60 effectively improves the viscoelasticity of the LLCs confirmed by rheological characterization while only slight modifications on their matrixes have been detected using small angle X-ray scattering measurements. The LLC/C60 hybrids with cTTAO = 80 wt% were then subjected to tribological measurements, and an obvious reduction in their friction coefficients and wear volumes was observed. The C60/TTAO weight ratio at which the best tribological performance appears was determined to be 0.01. Our results indicate that the combination of C60 and catanionic LLCs could lead to the appearance of a new generation of environmentally-benign lubricants.

  5. Mechanochemical preparation of stable sub-100 nm γ-cyclodextrin:Buckminsterfullerene (C60) nanoparticles by electrostatic or steric stabilization.

    Science.gov (United States)

    Van Guyse, Joachim; De la Rosa, Victor R; Hoogenboom, Richard

    2017-12-12

    Buckminsterfullerene (C60)'s main hurdle to enter the field of biomedicine is its low bioavailability, which results from its extremely low water solubility. A well-known approach to increase the water solubility of C60 is by complexation with γ-cyclodextrins. However, the formed complexes are not stable in time as they rapidly aggregate and eventually precipitate due to attractive intermolecular forces, a common problem in inclusion complexes of cyclodextrins. In this study we attempt to overcome the attractive intermolecular forces between the complexes by designing custom γ-cyclodextrin (γCD)-based supramolecular hosts for C60 that inhibit the aggregation found in native γCD-C60 complexes. The approach entails the introduction of either repulsive electrostatic forces or increased steric hindrance to prevent aggregation, thus enhancing the biomedical application potential of C60. These modifications have led to new sub-100 nm nanostructures that show long-term stability in solution. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Effect of the structure distortion on the high photocatalytic performance of C60/g-C3N4 composite

    Science.gov (United States)

    Ma, Xiaojuan; Li, Xinru; Li, Mengmeng; Ma, Xiangchao; Yu, Lin; Dai, Ying

    2017-08-01

    C60/g-C3N4 composite was reported experimentally to be of high photocatalytic activity in degrading organics. To investigate the underlying mechanism of high photocatalytic performance, the structural and electronic properties of g-C3N4 monolayers with adsorbing and removing fullerene C60 are studied by means of density functional theory calculations. After 25 possible configurations examination, it is found that C60 prefers to stay upon the ;junction nitrogen; with the carbon atom of fullerene being nearest to monolayers. Correspondingly, a type-I band alignment appears. Our results further demonstrate that the adsorption of C60 can lead to an irreversible structure distortion for g-C3N4 from flat to wrinkle, which plays a crucial role in improving photocatalytic performance other than the separation of carriers at interface due to the formation of type-II heterojunctions as previous report. Compared to flat one, the light absorption of wrinkled structure shows augmented, the valence band maximum shifts towards lower position along with a stronger photo-oxidation capability. Interestingly, the results indicate that the energy, light absorption and band edge all have a particular relationship with wrinkle degree. The work presented here can be helpful to understand the mechanism behind the better photocatalytic performance for C60 modified g-C3N4.

  7. Dipole polarizability, structure, and stability of [2+2]-linked fullerene nanostructures (C60)n (n≤7)

    Science.gov (United States)

    Pankratyev, Evgeniy Yu.; Tukhbatullina, Alina A.; Sabirov, Denis Sh.

    2017-02-01

    In the present work, structural features, dipole polarizability, and stability of two most promising oligomeric series (C60)n with zigzag and linear arrangement of the fullerene cages have been studied by the PBE/3ζ density functional theory method. Their mean polarizabilities and polarizability exaltations are linearly correlated with the molecular size (maximal intercage distance). Linear (C60)n have higher polarizability than zigzag oligomers with the same n. Based on the example of hexamers (C60)6, we have shown that connectivity (number of connections) has no effect on the resulting polarizability but maximal remoteness does, i.e. the geometric factor is more decisive for mean polarizability of such fullerene nanostructures. Stability of (C60)n decreases with growing molecular size for linear structures and slowly increases in the case of zigzag (C60)n. The found dependences of polarizability and stability on the molecular size may be used for assessing these parameters of larger fullerene nanostructures, hardly computable with quantum chemical methods.

  8. Uncovering a solvent-controlled preferential growth of buckminsterfullerene (C60) nanowires

    DEFF Research Database (Denmark)

    Geng, Junfeng; Solov'yov, Ilia; Zhou, Wuzong

    2009-01-01

    enabled us to elucidate the role of both the fullerene and the solvent in the crystallization process, thus opening up an opportunity for the in-depth understanding of the crystal growth mechanism. More generally, the method developed in this work could be extended to understanding the growth of other...... inorganic nanowires that have both host and guest molecules involved in their crystal lattices....

  9. On the polarity of buckminsterfullerene with a water molecule inside

    NARCIS (Netherlands)

    Ensing, B.; Costanzo, F.; Silvestrelli, P.L.

    2012-01-01

    Since the recent achievement of Kurotobi and Murata to capture a water molecule in a C60 fullerene (Science2011, 333, 613), there has been a debate about the properties of this H2O@C60 complex. In particular, the polarity of the complex, which is thought to be underlying the easy separation of

  10. The happy marriage between electron-phonon superconductivity and Mott physics in Cs3C60: A first-principle phase diagram

    Science.gov (United States)

    Capone, Massimo; Nomura, Yusuke; Sakai, Shiro; Giovannetti, Gianluca; Arita, Ryotaro

    The phase diagram of doped fullerides like Cs3C60 as a function of the spacing between fullerene molecules is characterized by a first-order transition between a Mott insulator and an s-wave superconductor with a dome-shaped behavior of the critical temperature. By means of an ab-initio modeling of the bandstructure, the electron-phonon interaction and the interaction parameter and a Dynamical Mean-Field Theory solution, we reproduce the phase diagram and demonstrate that phonon superconductivity benefits from strong correlations confirming earlier model predictions. The role of correlations is manifest also in infrared measurements carried out by L. Baldassarre. The superconducting phase shares many similarities with ''exotic'' superconductors with electronic pairing, suggesting that the anomalies in the ''normal'' state, rather than the pairing glue, can be the real common element unifying a wide family of strongly correlated superconductors including cuprates and iron superconductors

  11. Modulation of cisplatin-induced reactive oxygen species production by fullerene C(60 in normal and transformed lymphoid cells

    Directory of Open Access Journals (Sweden)

    D. V. Franskevych

    2016-02-01

    Full Text Available The early response of normal (Wistar rat thymocytes and transformed (mice lymphoid leukemia L1210 cells to treatment with anticancer drug cisplatin or to combined treatment with cisplatin and carbon nanostructure fullerene C60 was studied. We demonstrated with fluorescent probes DCFH-DA and TMRE that cisplatin at concentration 1 μg/ml induced reactive oxygen species (ROS production and decreased the value of mitochondrial membrane potential in both cell types. The combined treatment with cisplatin (1 μg/ml and fullerene C60 (7.2 μg/ml was shown to be followed by oppositely directed modulation of ROS production in thymocytes and L1210 cells. Cisplatin-induced ROS production was intensified in L1210 cells, while in thymocytes it was decreased. It is supposed that the different effects of combined treatment are associated with peculiarities of fullerene C60 accumulation and localization in normal and cancer cells.

  12. Tandem organic light-emitting diodes with buffer-modified C60/pentacene as charge generation layer

    Science.gov (United States)

    Wang, Zhen; Zheng, Xin; Liu, Fei; Wang, Pei; Gan, Lin; Wang, Jing-jing

    2017-09-01

    Buffer-modified C60/pentacene as charge generation layer (CGL) is investigated to achieve effective performance of charge generation. Undoped green electroluminescent tandem organic light-emitting diodes (OLEDs) with multiple identical emissive units and using buffer-modified C60/pentacene organic semiconductor heterojunction (OHJ) as CGL are demonstrated to exhibit better current density and brightness, compared with conventional single-unit devices. The current density and brightness both can be significantly improved with increasing the thickness of Al. However, excessive thickness of Al seriously decreases the transmittance of films and damages the interface. As a result, the maximum current efficiency of 1.43 cd·A-1 at 30 mA·cm-2 can be achieved for tandem OLEDs with optimal thickness of Al. These results clearly demonstrate that Cs2CO3/Al is an effective buffer for C60/pentacene-based tandem OLEDs.

  13. Oxidatively Damaged DNA in Rats Exposed by Oral Gavage to C60 Fullerenes and Single-Walled Carbon Nanotubes

    Science.gov (United States)

    Folkmann, Janne K.; Risom, Lotte; Jacobsen, Nicklas R.; Wallin, Håkan; Loft, Steffen; Møller, Peter

    2009-01-01

    Background C60 fullerenes and single-walled carbon nanotubes (SWCNT) are projected to be used in medicine and consumer products with potential human exposure. The hazardous effects of these particles are expected to involve oxidative stress with generation of oxidatively damaged DNA that might be the initiating event in the development of cancer. Objective In this study we investigated the effect of a single oral administration of C60 fullerenes and SWCNT. Methods We measured the level of oxidative damage to DNA as the premutagenic 8-oxo-7,8-dihydro-2′-deoxyguanosine (8-oxodG) in the colon mucosa, liver, and lung of rats after intragastric administration of pristine C60 fullerenes or SWCNT (0.064 or 0.64 mg/kg body weight) suspended in saline solution or corn oil. We investigated the regulation of DNA repair systems toward 8-oxodG in liver and lung tissue. Results Both doses of SWCNT increased the levels of 8-oxodG in liver and lung. Administration of C60 fullerenes increased the hepatic level of 8-oxodG, whereas only the high dose generated 8-oxodG in the lung. We detected no effects on 8-oxodG in colon mucosa. Suspension of particles in saline solution or corn oil yielded a similar extent of genotoxicity, whereas corn oil per se generated more genotoxicity than the particles. Although there was increased mRNA expression of 8-oxoguanine DNA glycosylase in the liver of C60 fullerene-treated rats, we found no significant increase in repair activity. Conclusions Oral exposure to low doses of C60 fullerenes and SWCNT is associated with elevated levels of 8-oxodG in the liver and lung, which is likely to be caused by a direct genotoxic ability rather than an inhibition of the DNA repair system. PMID:19479010

  14. Deformation of Entire Functions with Baker Domains

    DEFF Research Database (Denmark)

    Fagella, Nuria; Henriksen, Christian

    2006-01-01

    We consider entire transcendental functions f with an invariant (or periodic) Baker Domain. First, we classify these domains into three types (hyperbolic, simply parabolic and doubly parabolic) according to the surface they induce when we take the quotient by the dynamics. Second, we study the sp...... the space of quasiconformal deformations of an entire map with such a Baker Domain by studying its Teichmuller Space....

  15. Calculation of the cluster size distribution functions and small-angle neutron scattering data for C60/N-methylpyrrolidone

    Science.gov (United States)

    Tropin, T. V.; Jargalan, N.; Avdeev, M. V.; Kyzyma, O. A.; Sangaa, D.; Aksenov, V. L.

    2014-01-01

    The aggregate growth in a C60/N-methylpyrrolidone (NMP) solution has been considered in the framework of the approach developed earlier for describing the cluster growth kinetics in fullerene polar solutions. The final cluster size distribution functions in model solutions have been estimated for two fullerene aggregation models including the influence of complex formation on the cluster growth using extrapolations of the characteristics of the cluster state and distribution parameters. Based on the obtained results, the model curves of small-angle neutron scattering have been calculated for a C60/NMP solution at various values of the model parameters.

  16. Improved photovoltaic performance of heterostructured tetrapod-shaped CdSe/CdTe nanocrystals using C60 interlayer

    Energy Technology Data Exchange (ETDEWEB)

    Li, Yanqin; Mastria, Rosanna; Fiore, Angela; Nobile, Concetta; Yin, Lunxiang; Cheng, Gang; Cingolani, Roberto; Manna, Liberato; Gigli, Giuseppe [National Nanotechnology Lab of CNR-INFM (NNL), University of Salento, Lecce (Italy); Biasiucci, Mariano [National Nanotechnology Lab of CNR-INFM (NNL), University of Salento, Lecce (Italy); Physical Department, University of Salerno, Baronissi (Italy); Cucolo, Anna Maria [Physical Department, University of Salerno, Baronissi (Italy)

    2009-11-26

    Photovoltaic (PV) devices based on CdSe/CdTe-C60 active layers, in which the nanocrystal and fullerene (C60) layers work as electron-donor and electron-acceptor/transport layers, respectively, were fabricated. Efficiencies up to 0.62% were reached in the hybrid cells. The PV performance was greatly improved with respect to that of CdSe/CdTe-P3HT- and CdSe/CdTe-based devices, fabricated as reference. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

  17. Accurate quantum calculations of translation-rotation eigenstates in electric-dipole-coupled H2O@C60 assemblies

    Science.gov (United States)

    Felker, Peter M.; Bačić, Zlatko

    2017-09-01

    We present methodology for variational calculation of the 6 n -dimensional translation-rotation (TR) eigenstates of assemblies of n H2O@C60 moieties coupled by dipole-dipole interactions. We show that the TR Hamiltonian matrix for any n can be constructed from dipole-dipole matrix elements computed for n = 2 . We present results for linear H2O@C60 assemblies. Two classes of eigenstates are revealed. One class comprises excitations of the 111 rotational level of H2O. The lowest-energy 111 -derived eigenstate for each assembly exhibits significant dipole ordering and shifts down in energy with the assembly size.

  18. Superalkali@C60-superhalogen: Structure and nonlinear optical properties of a new class of endofullerene complexes

    Science.gov (United States)

    Srivastava, Ambrish Kumar; Kumar, Abhishek; Misra, Neeraj

    2017-08-01

    We propose a new class of endofullerene complexes by encapsulating superalkali species (viz. FLi2, OLi3 and NLi4) within C60 and then interacting with superhalogens (viz. BF4, BCl4 and BBr4). Our DFT calculations reveal that all M@C60-BF4 (M = FLi2 < OLi3 < NLi4) endofullerene complexes are stable against complexation and deencapsulation. The first order mean hyperpolarizability (βo) values decrease with the increase in the size of encapsulated superalkalis but increase with the increase in the size of superhalogen. The trend of βo values has been explained by TDDFT calculated parameters for crucial electronic transitions of endofullerene complexes.

  19. Cooperative coupling of the Li cation and groups to amplify the charge transfer between C60 and corannulene

    Science.gov (United States)

    Sun, Gang; Xu, Jing; Chen, Zhi-Yuan; Lei, E.; Liu, Xiang-Shuai; Liu, Chun-Guang

    2017-02-01

    In present work, four complexes have been designed to investigate the effect of Li+ cation and substituent on the geometric structures and a series of electronic properties using density functional theory. The calculated results indicate that the charge decomposition (CDA) analysis and extend charge decomposition analysis (ECDA) of four complexes have the same sequence. The average d values defined the distances between C60 and corannulene display the inverse sequence. Consequently, the cooperative coupling of the Li+ cation and appropriate substituent is predicted to be an effective way to enhance the charge transfer between the C60 and corannulene derivatives.

  20. Uraemic Toxins Generated in the Presence of Fullerene C60, Carbon-Encapsulated Magnetic Nanoparticles, and Multiwalled Carbon Nanotubes

    Directory of Open Access Journals (Sweden)

    Magdalena Popławska

    2013-01-01

    Full Text Available Uraemic toxins—creatol and N-methylguanidine—are generated in conversion of creatinine in water in the presence of various forms of carbon such as fullerene C60, carbon-encapsulated magnetic nanoparticles, and multiwalled carbon nanotubes and oxygen. The conversion degree for creatinine was different for fullerene C60, CEMNPs, and MWCNTs and was 9% (3.6% creatol, 5.4% N-methylguanidine, 35% (12% creatol, 23% N-methylguanidine, and 75% (16% creatol, 59% N-methylguanidine, respectively.